David A. Hrovat - Publications

Affiliations: 
Chemistry University of North Texas, Denton, TX, United States 
Area:
Computational chemistry
Website:
http://chemistry.unt.edu/people/dave-hrovat

151 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Yang Z, Hrovat DA, Hou GL, Borden WT, Wang XB. Negative Ion Photoelectron Spectroscopy Confirms the Prediction of a Singlet Ground State for the 1,8-Naphthoquinone Diradical. The Journal of Physical Chemistry. A. PMID 30869889 DOI: 10.1021/Acs.Jpca.8B11063  1
2018 Hrovat DA, Wang XB, Borden WT. Calculations on 1,8-naphthoquinone predict that the ground state of this diradical is a singlet. Journal of Computational Chemistry. PMID 30284300 DOI: 10.1002/Jcc.25551  1
2018 Yang Z, Hrovat DA, Hou GL, Borden WT, Wang XB. Negative Ion Photoelectron Spectroscopy Confirms the Prediction of the Relative Energies of the Low-Lying Electronic States of 2,7- Napthoquinone. The Journal of Physical Chemistry. A. PMID 29745661 DOI: 10.1021/Acs.Jpca.8B03239  1
2016 Hou GL, Chen B, Transue WJ, Hrovat DA, Cummins CC, Borden WT, Wang XB. Negative ion photoelectron spectroscopy of PN: electron affinity and electronic structures of PN˙. Chemical Science. 7: 4667-4675. PMID 30155115 DOI: 10.1039/C5Sc04667J  1
2016 Hrovat DA, Hou GL, Chen B, Wang XB, Borden WT. Negative ion photoelectron spectroscopy confirms the prediction that carbon trioxide (CO) has a singlet ground state. Chemical Science. 7: 1142-1150. PMID 29910870 DOI: 10.1039/C5Sc03542B  1
2016 Hou GL, Chen B, Transue WJ, Hrovat DA, Cummins CC, Borden WT, Wang XB. A Joint Experimental and Computational Study of the Negative Ion Photoelectron Spectroscopy of the 1-Phospha-2,3,4-triazolate Anion, HCPN3(.) The Journal of Physical Chemistry. A. PMID 27434547 DOI: 10.1021/Acs.Jpca.6B06343  1
2016 Hrovat DA, Hou GL, Chen B, Wang XB, Borden WT. Negative ion photoelectron spectroscopy confirms the prediction that D3h carbon trioxide (CO3) has a singlet ground state Chemical Science. 7: 1142-1150. DOI: 10.1039/c5sc03542b  1
2015 Liu J, Bao X, Hrovat DA, Borden WT. Theoretical Analysis of the Fragmentation of (CO)5: A Symmetry-Allowed Highly Exothermic Reaction that Follows a Stepwise Pathway. The Journal of Organic Chemistry. PMID 26375997 DOI: 10.1021/Acs.Joc.5B01546  1
2015 Hou K, Hrovat DA, Bao X. Computational exploration of the mechanism of copper-catalyzed aromatic C-H bond amination of benzene via a nitrene insertion approach. Chemical Communications (Cambridge, England). PMID 26343255 DOI: 10.1039/C5Cc06064H  1
2015 Hrovat DA, Hou GL, Wang XB, Borden WT. Negative Ion Photoelectron Spectroscopy Confirms the Prediction that 1,2,4,5-Tetraoxatetramethylenebenzene Has a Singlet Ground State. Journal of the American Chemical Society. PMID 26172391 DOI: 10.1021/Jacs.5B04416  1
2015 Mitra M, Nimir H, Demeshko S, Bhat SS, Malinkin SO, Haukka M, Lloret-Fillol J, Lisensky GC, Meyer F, Shteinman AA, Browne WR, Hrovat DA, Richmond MG, Costas M, Nordlander E. Nonheme Fe(IV) Oxo Complexes of Two New Pentadentate Ligands and Their Hydrogen-Atom and Oxygen-Atom Transfer Reactions Inorganic Chemistry. 54: 7152-7164. DOI: 10.1021/ic5029564  1
2014 Chen B, Hrovat DA, West R, Deng SH, Wang XB, Borden WT. The negative ion photoelectron spectrum of cyclopropane-1,2,3-trione radical anion, (CO)3(•-)--a joint experimental and computational study. Journal of the American Chemical Society. 136: 12345-54. PMID 25148567 DOI: 10.1021/Ja505582K  1
2014 Chen B, Scott ME, Adams BA, Hrovat DA, Borden WT, Lautens M. Computational and ¹³C investigations of the diazadienes and oxazadienes formed via the rearrangement of methylenecyclopropyl hydrazones and oximes. Organic Letters. 16: 3930-3. PMID 25047868 DOI: 10.1021/Ol501710M  1
2014 Ertelt M, Hrovat DA, Borden WT, Sander W. Heavy-atom tunneling in the ring opening of a strained cyclopropene at very low temperatures. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 4713-20. PMID 24616081 DOI: 10.1002/Chem.201303792  1
2014 Chen B, Hrovat DA, Deng SH, Zhang J, Wang XB, Borden WT. The negative ion photoelectron spectrum of meta-benzoquinone radical anion (MBQ˙⁻): a joint experimental and computational study. Journal of the American Chemical Society. 136: 3589-96. PMID 24548105 DOI: 10.1021/Ja412433T  1
2013 Kozuch S, Hrovat DA, Borden WT. Why is (SiO)(4) calculated to be tetrahedral, whereas (CO)(4) is square planar? A molecular orbital analysis. Journal of the American Chemical Society. 135: 19282-91. PMID 24328213 DOI: 10.1021/Ja409887H  1
2013 Kozuch S, Zhang X, Hrovat DA, Borden WT. Calculations on tunneling in the reactions of noradamantyl carbenes. Journal of the American Chemical Society. 135: 17274-7. PMID 24206046 DOI: 10.1021/Ja409176U  1
2013 Chen B, Rogachev AY, Hrovat DA, Hoffmann R, Borden WT. How to make the σ0π2 singlet the ground state of carbenes. Journal of the American Chemical Society. 135: 13954-64. PMID 24007553 DOI: 10.1021/Ja407116E  1
2013 Zhang J, Hrovat DA, Sun Z, Bao X, Borden WT, Wang XB. The ground state of (CS)4 is different from that of (CO)4: an experimental test of a computational prediction by negative ion photoelectron spectroscopy. The Journal of Physical Chemistry. A. 117: 7841-6. PMID 23886029 DOI: 10.1021/Jp406160D  1
2013 Bao X, Hrovat DA, Borden WT. Like (CO)4, Do (CS)4 and (CSe)4 have a triplet ground state? Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 5687-93. PMID 23450697 DOI: 10.1002/Chem.201204049  1
2013 Bao X, Hrovat DA, Borden WT, Wang XB. Negative ion photoelectron spectroscopy confirms the prediction that (CO)5 and (CO)6 each has a singlet ground state. Journal of the American Chemical Society. 135: 4291-8. PMID 23445075 DOI: 10.1021/Ja4005128  1
2013 Bao X, Hrovat DA, Borden WT. Cooperative and competitive effects associated with Fe(CO)3 binding to annelated benzenes Chemical Science. 4: 516-525. DOI: 10.1039/C2Sc20785K  1
2012 Babinski DJ, Bao X, El Arba M, Chen B, Hrovat DA, Borden WT, Frantz DE. Synchronized aromaticity as an enthalpic driving force for the aromatic Cope rearrangement. Journal of the American Chemical Society. 134: 16139-42. PMID 22963196 DOI: 10.1021/Ja307213M  1
2012 Bao X, Zhou X, Flener Lovitt C, Venkatraman A, Hrovat DA, Gleiter R, Hoffmann R, Borden WT. Molecular orbitals of the oxocarbons (CO)n, n = 2-6. Why does (CO)4 have a triplet ground state? Journal of the American Chemical Society. 134: 10259-70. PMID 22687146 DOI: 10.1021/Ja3034087  1
2012 Bao X, Hrovat DA, Borden WT. Calculations of the effects of methyl groups on the energy differences between cyclooctatetraene and bicyclo[4.2.0]octa-2,4,7-triene and between their iron tricarbonyl complexes. The Journal of Organic Chemistry. 77: 956-65. PMID 22263718 DOI: 10.1021/Jo202157N  1
2012 Hrovat DA, Nordlander E, Richmond MG. DFT investigation of the mechanism of phosphine-thioether isomerization in the triosmium cluster Os 3(CO) 10(Ph 2PCH 2CH 2SMe): Migratory preference for the formation of an edge-bridged thioether versus a phosphine moiety Organometallics. 31: 6608-6613. DOI: 10.1021/Om300640T  1
2011 Zhang X, Hrovat DA, Datta A, Borden WT. Effects of geminal methyl groups on the tunnelling rates in the ring opening of cyclopropylcarbinyl radical at cryogenic temperature. Organic & Biomolecular Chemistry. 9: 3142-5. PMID 21431182 DOI: 10.1039/C0Ob01238F  1
2011 Ichino T, Villano SM, Gianola AJ, Goebbert DJ, Velarde L, Sanov A, Blanksby SJ, Zhou X, Hrovat DA, Borden WT, Lineberger WC. Photoelectron spectroscopic study of the oxyallyl diradical. The Journal of Physical Chemistry. A. 115: 1634-49. PMID 21323385 DOI: 10.1021/Jp111311K  1
2011 Bao X, Hrovat DA, Borden WT. Cooperative effects in the annelation of benzene by multiple etheno groups Collection of Czechoslovak Chemical Communications. 76: 481-501. DOI: 10.1135/Cccc2011037  1
2011 Huang SH, Wang X, Nesterov V, Hrovat DA, Hall MB, Richmond MG. Allyl ligand reactivity in tantalum(v) compounds: Experimental and computational evidence for allyl transfer to the formamidinate ligand in fac-ta(NMe2)3(η1-allyl)[ iprnc(h)nipr] via a metallo-claisen rearrangement Organometallics. 30: 5832-5843. DOI: 10.1021/Om200683Q  1
2011 Zhang X, Kandala S, Yang L, Watson WH, Wang X, Hrovat DA, Borden WT, Richmond MG. Experimental and computational studies of the isomerization reactions of bidentate phosphine ligands in triosmium clusters: Kinetics of the rearrangements from bridged to chelated isomers and X-ray structures of the clusters Os3(CO)10(dppbz), 1,1-Os3(CO) 10(dppbzF4), HOs3(CO)9[μ-1,2- PhP(C6H4 Organometallics. 30: 1253-1268. DOI: 10.1021/Om100783F  1
2011 Bao X, Hrovat DA, Borden WT. The effects of orbital interactions on the geometries of some annelated benzenes Theoretical Chemistry Accounts. 130: 261-268. DOI: 10.1007/S00214-011-0970-4  1
2010 Lovitt CF, Dong H, Hrovat DA, Gleiter R, Borden WT. Through-bond interactions in the diradical intermediates formed in the rearrangements of bicyclo[n.m.0]alkatetraenes. Journal of the American Chemical Society. 132: 14617-24. PMID 20866055 DOI: 10.1021/Ja106329T  1
2010 Gonzalez-James OM, Zhang X, Datta A, Hrovat DA, Borden WT, Singleton DA. Experimental evidence for heavy-atom tunneling in the ring-opening of cyclopropylcarbinyl radical from intramolecular 12C/13C kinetic isotope effects. Journal of the American Chemical Society. 132: 12548-9. PMID 20722415 DOI: 10.1021/Ja1055593  1
2010 Zhang X, Hrovat DA, Borden WT. Calculations predict that carbon tunneling allows the degenerate cope rearrangement of semibullvalene to occur rapidly at cryogenic temperatures. Organic Letters. 12: 2798-801. PMID 20507087 DOI: 10.1021/Ol100879T  1
2010 Zhou X, Hrovat DA, Borden WT. Cyclooctatetraenes tetrakis-annelated with alpha-dithio- or alpha-diselenocarbonyl groups: diradicals predicted to have ground states with 10 pi electrons in the eight-membered ring and two-center, three-electron, sigma bonds between two pairs of chalcogen atoms. The Journal of Physical Chemistry. A. 114: 3683-90. PMID 20151691 DOI: 10.1021/Jp911705Y  1
2010 Zhou X, Hrovat DA, Borden WT. Calculations of the relative energies of the 2B1g and 2A2u states of cyclobutanetetraone radical cation and radical anion provide further evidence of a 3B2u ground state for the neutral molecule: a proposed experimental test of the prediction of a triplet ground state for (CO)4. The Journal of Physical Chemistry. A. 114: 1304-8. PMID 19689150 DOI: 10.1021/Jp905462B  1
2009 Zhang X, Datta A, Hrovat DA, Borden WT. Calculations predict a large inverse H/D kinetic isotope effect on the rate of tunneling in the ring opening of cyclopropylcarbinyl radical. Journal of the American Chemical Society. 131: 16002-3. PMID 19831346 DOI: 10.1021/Ja907406Q  1
2009 Ichino T, Villano SM, Gianola AJ, Goebbert DJ, Velarde L, Sanov A, Blanksby SJ, Zhou X, Hrovat DA, Borden WT, Lineberger WC. The lowest singlet and triplet States of the oxyallyl diradical. Angewandte Chemie (International Ed. in English). 48: 8509-11. PMID 19739188 DOI: 10.1002/Anie.200904417  1
2009 Wei H, Hrovat DA, Mo Y, Hoffmann R, Borden WT. The contributions of through-bond interactions to the singlet-triplet energy difference in 1,3-dehydrobenzene. The Journal of Physical Chemistry. A. 113: 10351-8. PMID 19711935 DOI: 10.1021/Jp905222F  1
2009 Wu A, Mader EA, Datta A, Hrovat DA, Borden WT, Mayer JM. Nitroxyl radical plus hydroxylamine pseudo self-exchange reactions: tunneling in hydrogen atom transfer. Journal of the American Chemical Society. 131: 11985-97. PMID 19618933 DOI: 10.1021/Ja904400D  1
2009 Waidmann CR, Zhou X, Tsai EA, Kaminsky W, Hrovat DA, Borden WT, Mayer JM. Slow hydrogen atom transfer reactions of oxo- and hydroxo-vanadium compounds: the importance of intrinsic barriers. Journal of the American Chemical Society. 131: 4729-43. PMID 19292442 DOI: 10.1021/Ja808698X  1
2009 Dong H, Hrovat DA, Quast H, Borden WT. Calculations of the relative energies of the low-lying electronic states of 2-methylenedihydrophenalene-1,3-diyl: effects of a 1,8-naphtho bridging group on trimethylenemethane and of a vinylidene bridging group on 1,8-naphthoquinodimethane. The Journal of Physical Chemistry. A. 113: 895-901. PMID 19140715 DOI: 10.1021/Jp809715V  1
2009 Zhou X, Hrovat DA, Gleiter R, Borden WT. Reinvestigation of the ordering of the low-lying electronic states of cyclobutanetetraone with CASPT2, CCSD(T), G3B3, ccCA, and CBS-QB3 calculations Molecular Physics. 107: 863-870. DOI: 10.1080/00268970802672650  1
2008 Hrovat DA, Isborn CM, Kahr B, Borden WT. Internal dynamics and optical rotations predicted for O(h)- and O-symmetric cubanes. Organic Letters. 10: 4763-6. PMID 18834134 DOI: 10.1021/Ol801762R  1
2008 Quast H, Nüdling W, Klemm G, Kirschfeld A, Neuhaus P, Sander W, Hrovat DA, Borden WT. A perimidine-derived non-Kekulé triplet diradical. The Journal of Organic Chemistry. 73: 4956-61. PMID 18547111 DOI: 10.1021/Jo800589Y  1
2008 Datta A, Hrovat DA, Borden WT. Calculations predict rapid tunneling by carbon from the vibrational ground state in the ring opening of cyclopropylcarbinyl radical at cryogenic temperatures. Journal of the American Chemical Society. 130: 6684-5. PMID 18447359 DOI: 10.1021/Ja801089P  1
2008 Datta A, Hrovat DA, Borden WT. Calculations find that tunneling plays a major role in the reductive elimination of methane from hydridomethylbis(trimethylphosphine)platinum: how to confirm this computational prediction experimentally. Journal of the American Chemical Society. 130: 2726-7. PMID 18266369 DOI: 10.1021/Ja710260V  1
2008 Zhou X, Hrovat DA, Borden WT. Very-low-lying electronic states result from n --> pi excitations in open-shell annulenes, annelated with alpha-dicarbonyl groups. Organic Letters. 10: 893-6. PMID 18257583 DOI: 10.1021/Ol703014A  1
2007 Shelton GR, Hrovat DA, Borden WT. Calculations of the effect of tunneling on the Swain-Schaad exponents (SSEs) for the 1,5-hydrogen shift in 5-methyl-1,3-cyclopentadiene. Can SSEs be used to diagnose the occurrence of tunneling? Journal of the American Chemical Society. 129: 16115-8. PMID 18052172 DOI: 10.1021/Ja076132A  1
2007 Zhou X, Hrovat DA, Borden WT. Calculations of the effects of substituents on bond localization in annelated cyclopentadienyl radicals. Journal of the American Chemical Society. 129: 10785-94. PMID 17691731 DOI: 10.1021/Ja072314T  1
2007 Valliant-Saunders K, Gunn E, Shelton GR, Hrovat DA, Borden WT, Mayer JM. Oxidation of tertiary silanes by osmium tetroxide. Inorganic Chemistry. 46: 5212-9. PMID 17511445 DOI: 10.1021/Ic062468U  1
2007 Wei H, Hrovat DA, Dolbier WR, Smart BE, Borden WT. The "bond-stretched invertomer" of hexafluorocyclopropane--a new type of reactive intermediate. Angewandte Chemie (International Ed. in English). 46: 2666-8. PMID 17335092 DOI: 10.1002/Anie.200604574  1
2007 Shelton GR, Hrovat DA, Borden WT. Tunneling in the 1,5-hydrogen shift reactions of 1,3-cyclopentadiene and 5-methyl-1,3-cyclopentadiene. Journal of the American Chemical Society. 129: 164-8. PMID 17199295 DOI: 10.1021/Ja0664279  1
2006 Dipasquale AG, Hrovat DA, Mayer JM. Non-Redox Assisted Oxygen-Oxygen Bond Homolysis in Titanocene Alkylperoxide Complexes: [Cp(2)Ti(eta-OOBu)L], L = Cl, OTf, Br, OEt(2), Et(3)P. Organometallics. 25: 915-924. PMID 18725968 DOI: 10.1021/Om050818Z  1
2006 Lingwood M, Hammond JR, Hrovat DA, Mayer JM, Borden WT. MPW1K Performs Much Better than B3LYP in DFT Calculations on Reactions that Proceed by Proton-Coupled Electron Transfer (PCET). Journal of Chemical Theory and Computation. 2: 740-745. PMID 18725967 DOI: 10.1021/Ct050282Z  1
2006 Wei H, Hrovat DA, Borden WT. Ab initio calculations of the potential surface for rearrangement of 2,2,3,3-tetrafluoromethylenecyclopropane to 1-(difluoromethylene)-2,2-difluorocyclopropane. Journal of the American Chemical Society. 128: 16676-83. PMID 17177417 DOI: 10.1021/Ja065963Y  1
2006 Shelton GR, Hrovat DA, Wei H, Borden WT. Why does perfluorination render bicyclo[2.2.0]hex-1(4)-ene stable toward dimerization? Calculations provide the answers. Journal of the American Chemical Society. 128: 12020-7. PMID 16953645 DOI: 10.1021/Ja063848H  1
2006 Shelton GR, Hrovat DA, Borden WT. Cooperative and competitive effects of substituents at C1 and C4 on the barriers to ring inversion of 5,5-difluorobicyclo[2.1.0]pentanes. The Journal of Organic Chemistry. 71: 2982-6. PMID 16599591 DOI: 10.1021/Jo052538Z  1
2006 Mayer JM, Mader EA, Roth JP, Bryant JR, Matsuo T, Dehestani A, Bales BC, Watson EJ, Osako T, Valliant-Saunders K, Lam WH, Hrovat DA, Borden WT, Davidson ER. Stoichiometric oxidations of σ-bonds: Radical and possible non-radical pathways Journal of Molecular Catalysis a: Chemical. 251: 24-33. DOI: 10.1016/J.Molcata.2006.02.010  1
2005 Hrovat DA, Borden WT. A Simple Mathematical Model for the Cooperative and Competitive Substituent Effects Found in the Cope Rearrangements of Phenyl-Substituted 1,5-Hexadienes. Journal of Chemical Theory and Computation. 1: 87-94. PMID 26641120 DOI: 10.1021/Ct049929Q  1
2005 Lam WH, Gaspar PP, Hrovat DA, Trieber DA, Davidson ER, Borden WT. Computational studies of the thermal fragmentation of P-arylphosphiranes: have arylphosphinidenes been generated by this method? Journal of the American Chemical Society. 127: 9886-94. PMID 15998095 DOI: 10.1021/Ja050891G  1
2005 Seefelder M, Heubes M, Quast H, Edwards WD, Armantrout JR, Williams RV, Cramer CJ, Goren AC, Hrovat DA, Borden WT. Experimental and theoretical study of stabilization of delocalized forms of semibullvalenes and barbaralanes by dipolar and polarizable solvents. Observation of a delocalized structure that is lower in free energy than the localized form. The Journal of Organic Chemistry. 70: 3437-49. PMID 15844976 DOI: 10.1021/Jo0502089  1
2005 Isborn C, Hrovat DA, Borden WT, Mayer JM, Carpenter BK. Factors controlling the barriers to degenerate hydrogen atom transfers. Journal of the American Chemical Society. 127: 5794-5. PMID 15839670 DOI: 10.1021/Ja050024B  1
2005 Hrovat DA, Brown EC, Williams RV, Quast H, Borden WT. How important is bishomoaromatic stabilization in determining the relative barrier heights for the degenerate Cope rearrangements of semibullvalene, barbaralane, bullvalene, and dihydrobullvalene? The Journal of Organic Chemistry. 70: 2627-32. PMID 15787553 DOI: 10.1021/Jo048268M  1
2005 Dehestani A, Lam WH, Hrovat DA, Davidson ER, Borden WT, Mayer JM. Ligand-assisted reduction of osmium tetroxide with molecular hydrogen via a [3+2] mechanism. Journal of the American Chemical Society. 127: 3423-32. PMID 15755161 DOI: 10.1021/Ja043777R  1
2005 Hrovat DA, Borden WT. A simple mathematical model for the cooperative and competitive substituent effects found in the Cope rearrangements of phenyl-substituted 1,5-hexadienes Journal of Chemical Theory and Computation. 1: 87-94. DOI: 10.1021/ct049929q  1
2004 Soper JD, Saganic E, Weinberg D, Hrovat DA, Benedict JB, Kaminsky W, Mayer JM. Nucleophilic aromatic substitution on aryl-amido ligands promoted by oxidizing osmium(IV) centers. Inorganic Chemistry. 43: 5804-15. PMID 15360229 DOI: 10.1021/Ic0498743  1
2004 Hayase S, Hrovat DA, Borden WT. A B3LYP study of the effects of phenyl substituents on 1,5-hydrogen shifts in 3-(Z)-1,3-pentadiene provides evidence against a chameleonic transition structure. Journal of the American Chemical Society. 126: 10028-34. PMID 15303877 DOI: 10.1021/Ja048708R  1
2004 Bethke S, Hrovat DA, Borden WT, Gleiter R. Reactions of sterically congested 1,5-hexadienes: Ab initio and DFT calculations on the competition between cope rearrangements and disrotatory cyclobutene ring-opening reactions of bridged syn-tricyclo[4.2.0.0(2,5)]octa-3,7-dienes. The Journal of Organic Chemistry. 69: 3294-301. PMID 15132534 DOI: 10.1021/Jo030349F  1
2004 Abe M, Adam W, Borden WT, Hattori M, Hrovat DA, Nojima M, Nozaki K, Wirz J. Effects of spiroconjugation on the calculated singlet-triplet energy gap in 2,2-dialkoxycyclopentane-1,3-diyls and on the experimental electronic absorption spectra of singlet 1,3-diphenyl derivatives. Assignment of the lowest-energy electronic transition of singlet cyclopentane-1,3-diyls. Journal of the American Chemical Society. 126: 574-82. PMID 14719956 DOI: 10.1021/Ja038305B  1
2004 Park B, Hrovat DA, Borden WT. A Reinvestigation of the Fragmentation of 2-Carbena-1,3-dioxolane by CASSCF and CASPT2 Calculations Bulletin of the Korean Chemical Society. 25: 260-262. DOI: 10.5012/Bkcs.2004.25.2.260  1
2004 Isborn C, Hrovat DA, Borden WT. Does Formation of Singlet Propane-1,3-diyl from Propane Deviate from Bond Enthalpy Additivity? Results of Ab Initio Calculations That Bear on the Existence of the Benson Barrier to Diradical Ring Closure Journal of Physical Chemistry A. 108: 3024-3029. DOI: 10.1021/Jp036867B  1
2003 Zhang DY, Hrovat DA, Abe M, Borden WT. DFT calculations on the effects of para substituents on the energy differences between singlet and triplet states of 2,2-difluoro-1,3-diphenylcyclopentane-1,3-diyls. Journal of the American Chemical Society. 125: 12823-8. PMID 14558830 DOI: 10.1021/Ja0355067  1
2003 Tsao ML, Gritsan N, James TR, Platz MS, Hrovat DA, Borden WT. Study of the chemistry of ortho- and para-biphenylnitrenes by laser flash photolysis and time-resolved IR experiments and by B3LYP and CASPT2 calculations. Journal of the American Chemical Society. 125: 9343-58. PMID 12889963 DOI: 10.1021/Ja0351591  1
2003 Zuev PS, Sheridan RS, Albu TV, Truhlar DG, Hrovat DA, Borden WT. Carbon tunneling from a single quantum state. Science (New York, N.Y.). 299: 867-70. PMID 12574623 DOI: 10.1126/Science.1079294  1
2002 Mayer JM, Hrovat DA, Thomas JL, Borden WT. Proton-coupled electron transfer versus hydrogen atom transfer in benzyl/toluene, methoxyl/methanol, and phenoxyl/phenol self-exchange reactions. Journal of the American Chemical Society. 124: 11142-7. PMID 12224962 DOI: 10.1021/Ja012732C  1
2002 Debbert SL, Carpenter BK, Hrovat DA, Borden WT. The iconoclastic dynamics of the 1,2,6-heptatriene rearrangement. Journal of the American Chemical Society. 124: 7896-7. PMID 12095322 DOI: 10.1021/Ja026232A  1
2002 Goren AC, Hrovat DA, Seefelder M, Quast H, Borden WT. The search for bishomoaromatic semibullvalenes and barbaralanes: computational evidence of their identification by UV/Vis and IR spectroscopy and prediction of the existence of a blue bishomoaromatic semibullvalene. Journal of the American Chemical Society. 124: 3469-72. PMID 11916433 DOI: 10.1021/Ja0122290  1
2002 Albu TV, Lynch BJ, Truhlar DG, Goren AC, Hrovat DA, Borden WT, Moss RA. Dynamics of 1,2-hydrogen migration in carbenes and ring expansion in cyclopropylcarbenes Journal of Physical Chemistry A. 106: 5323-5338. DOI: 10.1021/Jp020544I  1
2001 Wenk HH, Balster A, Sander W, Hrovat DA, Borden WT. Matrix Isolation of Perfluorinated p-Benzyne. Angewandte Chemie (International Ed. in English). 40: 2295-2298. PMID 29711814 DOI: 10.1002/1521-3773(20010618)40:12<2295::Aid-Anie2295>3.0.Co;2-W  1
2001 Hrovat DA, Borden WT. CASSCF and CASPT2 calculations on the cleavage and ring inversion of bicyclo[2.2.0]hexane find that these reactions involve formation of a common twist-boat diradical intermediate. Journal of the American Chemical Society. 123: 4069-72. PMID 11457158 DOI: 10.1021/Ja004209O  1
2001 Crevier TJ, Bennett BK, Soper JD, Bowman JA, Dehestani A, Hrovat DA, Lovell S, Kaminsky W, Mayer JM. C--N bond formation on addition of aryl carbanions to the electrophilic nitrido ligand in TpOs(N)Cl(2). Journal of the American Chemical Society. 123: 1059-71. PMID 11456659 DOI: 10.1021/Ja0028424  1
2001 Wenk HH, Balster A, Sander W, Hrovat DA, Borden WT. Matrix Isolation of Perfluorinated p-Benzyne W.S., H.H.W., and A.B. thank the Deutsche Forschungsgemeinschaft and the Fonds der Chemischen Industrie, W.T.B. and D.A.H. the National Science Foundation for financial support. The systematic name for perfluorinated p-benzyne is 1,4-didehydro-2,3,5,6-tetrafluorobenzene. Angewandte Chemie (International Ed. in English). 40: 2295-2298. PMID 11433499 DOI: 10.1002/1521-3773(20010618)40:12<2295::AID-ANIE2295>3.0.CO;2-W  1
2001 Hrovat DA, Borden WT, Eaton PE, Kahr B. A computational study of the interactions among the nitro groups in octanitrocubane Journal of the American Chemical Society. 123: 1289-1293. DOI: 10.1021/Ja001636T  1
2001 Hrovat DA, Williams RV, Goren AC, Borden WT. B3LYP calculations on bishomoaromaticity in substituted semibullvalenes Journal of Computational Chemistry. 22: 1565-1573. DOI: 10.1002/Jcc.1110  1
2000 Bally T, Hrovat DA, Borden WT. Attempts to model neutral solitons in polyacetylene by ab initio and density functional methods. The nature of the spin distribution in polyenyl radicals Physical Chemistry Chemical Physics. 2: 3363-3371. DOI: 10.1039/B003288N  1
2000 Hrovat DA, Chen J, Houk KN, Borden WT. Cooperative and competitive substituent effects on the Cope rearrangements of phenyl-substituted 1,5-hexadienes elucidated by Becke3LYP/6-31G* calculations Journal of the American Chemical Society. 122: 7456-7460. DOI: 10.1021/Ja000531N  1
1999 Lewis SB, Hrovat DA, Getty SJ, Borden WT. Ab Initio calculations of the potential surfaces for rearrangement of methylenecyclopropane and 2,2-difluoromethylenecyclopropane. Why do the geminal fluorines have little effect on lowering the activation energy? Journal of the Chemical Society. Perkin Transactions 2. 2339-2347. DOI: 10.1039/A902739D  1
1999 Rablen PR, Hoffmann RW, Hrovat DA, Borden WT. Is hyperconjugation responsible for the "gauche effect" in 1-fluoropropane and other 2-substituted-1-fluoroethanes? Journal of the Chemical Society. Perkin Transactions 2. 1719-1726. DOI: 10.1039/A901974J  1
1999 Skancke PN, Hrovat DA, Borden WT. Computational study of isomerization reactions of silacyclopropene Journal of Physical Chemistry A. 103: 4043-4048. DOI: 10.1021/Jp9838745  1
1999 Johnson WTG, Hrovat DA, Borden WT. Ab initio calculations on spiropentane stereomutations lead to a reinterpretation of the experimental results Journal of the American Chemical Society. 121: 7766-7772. DOI: 10.1021/Ja9906305  1
1999 Hrovat DA, Beno BR, Lange H, Yoo HY, Houk KN, Borden WT. A Becke3LYP/6-31G* study of the cope rearrangements of substituted 1,5- hexadienes provides computational evidence for a chameleonic transition state Journal of the American Chemical Society. 121: 10529-10537. DOI: 10.1021/Ja990476M  1
1999 Hrovat DA, Duncan JA, Borden WT. Ab initio and DFT calculations on the cope rearrangement of 1,2,6- heptatriene Journal of the American Chemical Society. 121: 169-175. DOI: 10.1021/Ja983032J  1
1999 Johnson WTG, Hrovat DA, Skancke A, Borden WT. Ab initio calculations find 2,2-disilylcyclopentane-1,3-diyl is a singlet diradical with a high barrier to ring closure Theoretical Chemistry Accounts. 102: 207-225.  1
1998 Hrovat DA, Murcko MA, Lahti PM, Borden WT. The effects of heteroatom substitution on the singlet-triplet energy differences in diradicals - Ab initio calculations of ΔEST in meta-benzoquinomethane and in 1,3-naphthoquinomethane Journal of the Chemical Society. Perkin Transactions 2. 1037-1044. DOI: 10.1039/A706409H  1
1998 Stevenson CD, Brown EC, Hrovat DA, Borden WT. Isotope effects on the ring inversion of cyclooctatetraene Journal of the American Chemical Society. 120: 8864-8867. DOI: 10.1021/Ja981496B  1
1998 Skancke A, Hrovat DA, Borden WT. Ab initio calculations of the effects of geminal silyl substituents on the stereomutation of cyclopropane and on the singlet-triplet splitting in trimethylene Journal of the American Chemical Society. 120: 7079-7084. DOI: 10.1021/Ja980720U  1
1998 Adam W, Borden WT, Burda C, Foster H, Heidenfelder T, Heubes M, Hrovat DA, Kita F, Lewis SB, Scheutzow D, Wirz J. Transient spectroscopy of a derivative of 2,2-difluoro-1,3-diphenylcyclopentane-1,3-diyl - A persistent localized singlet 1,3-diradical Journal of the American Chemical Society. 120: 593-594. DOI: 10.1021/Ja972977I  1
1997 Hrovat DA, Borden WT. Ab initio calculations on the interconversion of homocub-1(9)-ene and homocub-9-ylidene Molecular Physics. 91: 891-895. DOI: 10.1080/00268979709482779  1
1997 Hrovat DA, Hammons JH, Stevenson CD, Borden WT. Calculations of the equilibrium isotope effects on the reductions of benzene-d6 and cyclooctatetraene-d8 Journal of the American Chemical Society. 119: 9523-9526. DOI: 10.1021/Ja9714144  1
1997 Skancke PN, Hrovat DA, Borden WT. Ab initio calculations on the preferred mode of ring opening in silacyclopropane Journal of the American Chemical Society. 119: 8012-8014. DOI: 10.1021/Ja964384Y  1
1997 Hrovat DA, Borden WT. Violations of Hund's rule in molecules - Where to look for them and how to identify them Journal of Molecular Structure: Theochem. 398: 211-220. DOI: 10.1016/S0166-1280(96)04930-5  1
1997 De Lera AR, Rey JG, Hrovat D, Iglesias B, López S. Functionalized alkylidenecyclopentenes by acid-catalyzed electrocyclic ring closure of (2Z)-(di)vinylallene acetals Tetrahedron Letters. 38: 7425-7428. DOI: 10.1016/S0040-4039(97)01747-4  1
1997 Bulliard C, Allan M, Smith JM, Hrovat DA, Borden WT, Grimme S. Singlet and triplet excited states of a pyramidalized alkene: Electron-energy-loss spectra, photoelectron spectra, and calculations of the excited states of tricyclo[3.3.3.03,7]undec-3(7)-ene Chemical Physics. 225: 153-161.  1
1996 Wenthold PG, Hrovat DA, Borden WT, Lineberger WC. Transition-State Spectroscopy of Cyclooctatetraene Science (New York, N.Y.). 272: 1456-9. PMID 8662467 DOI: 10.1126/Science.272.5267.1456  1
1996 Cleven CD, Hoke SH, Cooks RG, Hrovat DA, Smith JM, Lee MS, Borden WT. Effect of olefin pyramidalization on the proton affinity of tricyclo[3.3.3.03,7]undec-3(7)-ene as determined by ab initio calculations and kinetic method measurements Journal of the American Chemical Society. 118: 10872-10878. DOI: 10.1021/Ja960776T  1
1996 Hrovat DA, Rauk A, Sorensen TS, Powell HK, Thatcher Borden W. Ring opening of bicyclo[n.1.0]alkanones to 2-cycloalkanone-1,3-diyls. Why does oxyallyl diradical formation require less energy from bicyclo[3.1.0]hexan-6-ones than from bicyclo[1.1.0]butan-2-ones? Journal of the American Chemical Society. 118: 4159-4166. DOI: 10.1021/Ja954296Y  1
1995 Lee MS, Hrovat DA, Borden WT. Ab initio calculations on the β-cleavage reactions of polycyclic radicals. Why does cubylcarbinyl react much faster than either homocubyl or 1-bicyclo[1.1.1]pentyl? Journal of the American Chemical Society. 117: 10353-10357. DOI: 10.1021/Ja00146A020  1
1995 Fang S, Lee MS, Hrovat DA, Borden WT. Ab Initio calculations show why m-phenylene is not always a ferromagnetic coupler Journal of the American Chemical Society. 117: 6727-6731. DOI: 10.1021/Ja00130A012  1
1994 Getty SJ, Hrovat DA, Xu JD, Barker SA, Borden WT. Potential surfaces for cyclopropane stereomutations: What a difference geminal fluorines make Journal of the Chemical Society, Faraday Transactions. 90: 1689-1701. DOI: 10.1039/Ft9949001689  1
1994 Hrovat DA, Borden WT. Ab initio calculations indicate that a polar effect causes abstraction of cubyl hydrogens from methylcubane to be favored kinetically Journal of the American Chemical Society. 116: 6459-6460. DOI: 10.1021/Ja00093A066  1
1994 Hrovat DA, Borden WT. MCSCF and CASPT2N calculations on the excited states of 1,2,4,5-tetramethylenebenzene. The UV-vis spectrum observed belongs to the singlet state of the diradical Journal of the American Chemical Society. 116: 6327-6331. DOI: 10.1021/Ja00093A036  1
1994 Xu JD, Hrovat DA, Borden WT. Ab initio calculations of the potential surfaces for the lowest singlet and triplet states of 2,2-difluorocyclopentane-1,3-diyl. The singlet diradical lies below the triplet Journal of the American Chemical Society. 116: 5425-5427. DOI: 10.1021/Ja00091A054  1
1994 Hoke SH, Yang SS, Cooks RG, Hrovat DA, Borden WT. Proton affinities of free radicals measured by the kinetic method Journal of the American Chemical Society. 116: 4888-4892. DOI: 10.1021/Ja00090A038  1
1994 Getty SJ, Hrovat DA, Borden WT. Ab initio calculations on the stereomutation of 1,1-difluorocyclopropane. Prediction of a substantial preference for coupled disrotation of the methylene groups Journal of the American Chemical Society. 116: 1521-1527. DOI: 10.1021/Ja00083A041  1
1994 Hrovat DA, Morokuma K, Borden WT. The cope rearrangement revisited again. Results of ab initio calculations beyond the CASSCF level Journal of the American Chemical Society. 116: 1072-1076. DOI: 10.1021/Ja00082A032  1
1994 Hrovat DA, Borden WT. Ab initio calculations of the relative resonance stabilization energies of allyl and benzyl radicals Journal of Physical Chemistry. 98: 10460-10464. DOI: 10.1021/J100092A014  1
1994 Lim D, Hrovat DA, Borden WT, Jorgensen WL. Solvent effects on the ring opening of cyclopropanones to oxyallyls: A combined ab initio and Monte Carlo study Journal of the American Chemical Society. 116: 3494-3499.  1
1993 Fort RC, Hrovat DA, Borden WT. Ab initio calculations of the stabilization energy of pentadienyl radical from rotational barriers and from lowering of bond dissociation energies Journal of Organic Chemistry. 58: 211-216. DOI: 10.1021/Jo00053A038  1
1993 Smith JM, Hrovat DA, Borden WT, Allan M, Asmis KR, Bulliard C, Haselbach E, Meier UC. Synthesis and spectroscopy of tricyclo[3.3.3.03,7]undec-3(7)-ene: Confirmation of computational predictions regarding the effects of pyramidalization on alkene ionization energies and electron affinities Journal of the American Chemical Society. 115: 3816-3817. DOI: 10.1021/Ja00062A074  1
1993 Radziszewski JG, Yin TK, Renzoni GE, Hrovat DA, Borden WT, Michl J. Matrix isolation of tricyclo[3.3.1.03,7]non-3(7)-ene, a doubly pyramidalized alkene predicted to have a nearly tetrahedral geometry at the olefinic carbons Journal of the American Chemical Society. 115: 1454-1456. DOI: 10.1021/Ja00057A032  1
1993 Smith JM, Hrovat DA, Borden WT. NMR and molecular mechanics studies of the conformational dynamics of tricyclo[3.3.3.03,7]undecane derivatives Tetrahedron Letters. 34: 5991-5994. DOI: 10.1016/S0040-4039(00)61709-4  1
1992 Hrovat DA, Borden WT. Ab initio investigation of substituent effects in 4-substituted bicyclo[2.2.2]oct-1-yl cations. Computational support for through-bond stabilization via double hyperconjugation Journal of Organic Chemistry. 57: 2519-2521. DOI: 10.1021/Jo00035A002  1
1992 Hrovat DA, Waali EE, Borden WT. Ab initio calculations of the singlet-triplet energy difference in phenylnitrene Journal of the American Chemical Society. 114: 8698-8699. DOI: 10.1021/Ja00048A052  1
1992 Fort RC, Getty SJ, Hrovat DA, Lahti PM, Borden WT. Ab initio calculations on m-quinone. The ground state is a triplet Journal of the American Chemical Society. 114: 7549-7552. DOI: 10.1021/Ja00045A031  1
1992 Hrovat DA, Borden WT. CASSCF calculations find that a D8h geometry is the transition state for double-bond shifting in cyclooctatetraene Journal of the American Chemical Society. 114: 5879-5881. DOI: 10.1021/Ja00040A071  1
1992 Coolidge MB, Hrovat DA, Borden WT. Ab Initio calculations on silicon analogues of the allyl radical Journal of the American Chemical Society. 114: 2354-2359. DOI: 10.1021/Ja00033A009  1
1992 Branan BM, Paquette LA, Hrovat DA, Borden WT. Generation and chemical trapping of a bis(ethano) derivative of tricyclo3.3.0.03,7]oct-1(5)-ene: The consummate member of a series of pyramidalized alkenes Journal of the American Chemical Society. 114: 774-776. DOI: 10.1021/Ja00028A062  1
1991 Hammons JH, Hrovat DA, Borden WT. Bond Alternation and Unpaired Spin Distributions in the Radical Anions of Cyclooctatetraene and Monosubstituted Derivatives. An ab Initio Study Journal of the American Chemical Society. 113: 4500-4505. DOI: 10.1021/Ja00012A019  1
1990 Hrovat DA, Borden WT. Ab initio calculations find that formation of cubyl cation requires less energy than formation of 1-norbornyl cation Journal of the American Chemical Society. 112: 3227-3228. DOI: 10.1021/Ja00164A062  1
1990 Hrovat DA, Borden WT, Vance RL, Rondan NG, Houk KN, Morokuma K. Ab initio calculations of the effects of cyano substituents on the cope rearrangement Journal of the American Chemical Society. 112: 2018-2019. DOI: 10.1021/Ja00161A067  1
1990 Hrovat DA, Borden WT. Ab initio calculations of the relative energies of 1,2-, 1,3- and 1,4-dehydrocubane: Prediction of dominant through-bond interaction in 1,4-dehydrocubane Journal of the American Chemical Society. 112: 875-876. DOI: 10.1021/Ja00158A062  1
1989 Du P, Hrovat DA, Borden WT. Ab initio calculations of the singlet-triplet energy differences in planar 2,4-dimethylenecyclobutane-1,3-diyl and in mono- and dioxo derivatives Journal of the American Chemical Society. 111: 3773-3778. DOI: 10.1021/Ja00193A001  1
1989 Sitzmann EV, Langan JG, Hrovat DA, Eisenthal KB. Picosecond kinetics of state-selective singlet oxygen producing photochemistry of aromatic endoperoxides Chemical Physics Letters. 162: 157-162. DOI: 10.1016/0009-2614(89)85085-7  1
1988 Hrovat DA, Borden WT. Synthesis of homocub-4(5)-ene: Confirmation of a computational prediction Journal of the American Chemical Society. 110: 7229-7230. DOI: 10.1021/Ja00229A056  1
1988 Hrovat DA, Borden WT. Ab initio calculations of the olefin strain energies of some pyramidalized alkenes Journal of the American Chemical Society. 110: 4710-4718. DOI: 10.1021/Ja00222A032  1
1988 Du P, Hrovat DA, Borden WT. Ab initio calculations on the ring opening of cyclopropane radical cation. Trimethylene radical cation is not a stable intermediate Journal of the American Chemical Society. 110: 3405-3412. DOI: 10.1021/Ja00219A011  1
1988 Morokuma K, Borden WT, Hrovat DA. Chair and boat transition states for the cope rearrangement. A CASSCF study [42] Journal of the Chemical Society. 110: 4474-4475.  1
1987 Hrovat DA, Miyake F, Trammell G, Gilbert KE, Mitchell J, Clardy J, Borden WT. Synthesis of 10-selenatricyclo[3.3.3.03,7]undec-3(7)-ene. X-ray structure of an alkene containing a pyramidalized double bond [4] Journal of the American Chemical Society. 109: 5524-5526. DOI: 10.1021/Ja00252A038  1
1987 Sun H, Hrovat DA, Borden WT. Why are π bonds to phosphorus more stable toward addition reactions than π bonds to silicon? Journal of the American Chemical Society. 109: 5275-5276.  1
1986 Du P, Hrovat DA, Borden WT. Ab initio calculations of the singlet-triplet energy separation in 3,4-dimethylenefuran and related diradicals Journal of the American Chemical Society. 108: 8086-8087. DOI: 10.1021/Ja00285A034  1
1986 Hrovat DA, Du P, Borden WT. Has the trimethylene radical cation been observed?. An Ab initio molecular orbital study Chemical Physics Letters. 123: 337-340. DOI: 10.1016/0009-2614(86)80083-5  1
1986 Du P, Hrovat DA, Borden WT, Lahti PM, Rossi AR, Berson JA. Ab initio calculations on 1,2,4,5-tetramethylenebenzene at geometries optimized by π-CI calculations. Prediction of a singlet ground state for a disjoint diradical Journal of the American Chemical Society. 108: 5072-5074. DOI: 10.1002/Chin.198651050  1
1986 Eisenthal KB, Turro NJ, Dupuy CG, Hrovat DA, Langan J, Jenny TA, Sitzmann EV. State-selective photochemistry of singlet oxygen precursors: Kinetics and wavelength dependence of the photodissociation of anthracene endoperoxides Journal of Physical Chemistry. 90: 5168-5173.  1
1985 Hrovat DA, Borden WT. Ab initio calculations on the lowest π state of difluorocarbene radical cation Journal of the American Chemical Society. 107: 8034-8035.  1
1984 Hrovat DA, Liu JH, Turro NJ, Weiss RG. Photolyses of dibenzyl ketones in liquid-crystalline media. The fate of benzyl radical pairs in various anisotropic environments Journal of the American Chemical Society. 106: 5291-5295.  1
1984 Padwa A, Rosenthal RJ, Dent W, Filho P, Turro NJ, Hrovat DA, Gould IR. Steady-state and laser photolysis studies of substituted 2H-azirines. Spectroscopy, absolute rates, and Arrhenius behavior for the reaction of nitrile ylides with electron deficient olefins Journal of Organic Chemistry. 49: 3174-3180.  1
1984 Hrovat DA, Liu JH, Turro NJ, Weiss RG. Type II photochemistry of ketones in liquid crystalline solvents. The influence of ordered media on biradical dynamics Journal of the American Chemical Society. 106: 7033-7037.  1
1981 Guthrie RD, Hrovat DA, Prahl FG, Swan J. Carbanions. Electron transfer vs. proton capture. 7. Electron-transfer oxidation of an amino acid derived carbanion Journal of Organic Chemistry. 46: 498-501. DOI: 10.1021/Jo00316A004  1
1981 Hou SY, Dupuy CG, McAuliffe MJ, Hrovat DA, Eisenthal KB. Picosecond laser study of the adiabatic photodissociation of an endoperoxide Journal of the American Chemical Society. 103: 6982-6983. DOI: 10.1021/Ja00413A044  1
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