Daniel H. Ess, Ph.D. - Publications

Affiliations: 
Chemistry Brigham Young University, Provo, UT, United States 
Area:
Theoretical organic chemistry

91 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 King CR, Holdaway A, Durrant G, Wheeler J, Suaava L, Konnick MM, Periana RA, Ess DH. Supermetal: SbF-mediated methane oxidation occurs by C-H activation and isobutane oxidation occurs by hydride transfer. Dalton Transactions (Cambridge, England : 2003). PMID 31693026 DOI: 10.1039/c9dt03564h  1
2019 Kattamuri PV, Bhakta U, Siriwongsup S, Kwon DH, Alemany LB, Yousufuddin M, Ess DH, Kürti L. Synthesis of Structurally Diverse 3-, 4-, 5- and 6-Membered Heterocycles from Diisopropyl Iminomalonates and Soft C-Nucleophiles. The Journal of Organic Chemistry. PMID 31009563 DOI: 10.1021/acs.joc.9b00681  0.92
2019 Kattamuri PV, Yin J, Siriwongsup S, Kwon DH, Ess DH, Li Q, Li G, Yousufuddin M, Richardson PF, Sutton SC, Kürti L. Correction to "Practical Singly and Doubly Electrophilic Aminating Agents: A New, More Sustainable Platform for Carbon-Nitrogen Bond Formation". Journal of the American Chemical Society. PMID 30724562 DOI: 10.1021/jacs.9b00398  0.92
2018 Lovato K, Guo L, Xu QL, Liu F, Yousufuddin M, Ess DH, Kürti L, Gao H. Transition metal-free direct dehydrogenative arylation of activated C(sp)-H bonds: synthetic ambit and DFT reactivity predictions. Chemical Science. 9: 7992-7999. PMID 30450183 DOI: 10.1039/c8sc02758g  0.92
2017 Kattamuri PV, Yin J, Siriwongsup S, Kwon DH, Ess DH, Li Q, Li G, Yousufuddin M, Richardson PF, Sutton SC, Kürti L. Practical Singly and Doubly Electrophilic Aminating Agents: A New, More Sustainable Platform for Carbon-Nitrogen Bond-Formation. Journal of the American Chemical Society. PMID 28648054 DOI: 10.1021/jacs.7b05279  0.92
2017 Kelly CM, Fuller JT, Macaulay CM, McDonald R, Ferguson MJ, Bischof SM, Sydora OL, Ess DH, Stradiotto M, Turculet L. Dehydrogenative B-H/C(sp(3) )-H Benzylic Borylation within the Coordination Sphere of Platinum(II). Angewandte Chemie (International Ed. in English). PMID 28370808 DOI: 10.1002/anie.201700857  1
2016 Paudyal MP, Adebesin AM, Burt SR, Ess DH, Ma Z, Kürti L, Falck JR. Dirhodium-catalyzed C-H arene amination using hydroxylamines. Science (New York, N.Y.). 353: 1144-7. PMID 27609890 DOI: 10.1126/science.aaf8713  1
2015 Gao H, Xu QL, Keene C, Yousufuddin M, Ess DH, Kürti L. Practical Organocatalytic Synthesis of Functionalized Non-C2 -Symmetrical Atropisomeric Biaryls. Angewandte Chemie (International Ed. in English). PMID 26592491 DOI: 10.1002/anie.201508419  1
2015 Kelly CM, Kwon DH, Ferguson MJ, Bischof SM, Sydora OL, Ess DH, Stradiotto M, Turculet L. Synthesis and Reactivity of a Neutral, Three-Coordinate Platinum(II) Complex Featuring Terminal Amido Ligation. Angewandte Chemie (International Ed. in English). PMID 26448263 DOI: 10.1002/anie.201506871  1
2015 Sheng M, Jiang N, Gustafson S, You B, Ess DH, Sun Y. A nickel complex with a biscarbene pincer-type ligand shows high electrocatalytic reduction of CO2 over H2O. Dalton Transactions (Cambridge, England : 2003). 44: 16247-50. PMID 26329146 DOI: 10.1039/c5dt02916c  1
2015 Walker WK, Kay BM, Michaelis SA, Anderson DL, Smith SJ, Ess DH, Michaelis DJ. Origin of Fast Catalysis in Allylic Amination Reactions Catalyzed by Pd-Ti Heterobimetallic Complexes. Journal of the American Chemical Society. 137: 7371-8. PMID 25946518 DOI: 10.1021/jacs.5b02428  1
2015 Talbot A, Devarajan D, Gustafson SJ, Fernández I, Bickelhaupt FM, Ess DH. Activation-strain analysis reveals unexpected origin of fast reactivity in heteroaromatic azadiene inverse-electron-demand diels-alder cycloadditions. The Journal of Organic Chemistry. 80: 548-58. PMID 25490250 DOI: 10.1021/jo5025514  1
2015 Devarajan D, Gustafson SJ, Matthias Bickelhaupt F, Ess DH. Is there a need to discuss atomic orbital overlap when teaching hydrogen-halide bond strength and acidity trends in organic chemistry? Journal of Chemical Education. 92: 286-290. DOI: 10.1021/ed5005905  1
2015 Zhang Y, Roberts SP, Bergman RG, Ess DH. Mechanism and catalytic impact of Ir-Ta heterobimetallic and Ir-P transition metal/main group interactions on alkene hydrogenation Acs Catalysis. 5: 1840-1849. DOI: 10.1021/cs501884j  1
2015 Fuller JT, Harrison DJ, Leclerc MC, Baker RT, Ess DH, Hughes RP. A New Stepwise Mechanism for Formation of a Metallacyclobutane via a Singlet Diradical Intermediate Organometallics. 34: 5210-5213. DOI: 10.1021/acs.organomet.5b00863  1
2015 Gustafson SJ, Fuller JT, Devarajan D, Snyder J, Periana RA, Hashiguchi BG, Konnick MM, Ess DH. Contrasting Mechanisms and Reactivity of Tl(III), Hg(II), and Co(III) for Alkane C-H Functionalization Organometallics. 34: 5485-5495. DOI: 10.1021/acs.organomet.5b00849  1
2015 Brosnahan AM, Talbot A, McKeown BA, Kalman SE, Gunnoe TB, Ess DH, Sabat M. Phosphine and N-heterocyclic carbene ligands on Pt(II) shift selectivity from ethylene hydrophenylation toward benzene vinylation Journal of Organometallic Chemistry. DOI: 10.1016/j.jorganchem.2015.03.019  1
2014 Anderson P, Petit A, Ho J, Mitoraj MP, Coote ML, Danovich D, Shaik S, Braïda B, Ess DH. Protonated alcohols are examples of complete charge-shift bonds. The Journal of Organic Chemistry. 79: 9998-10001. PMID 25317657 DOI: 10.1021/jo501549q  1
2014 Konnick MM, Hashiguchi BG, Devarajan D, Boaz NC, Gunnoe TB, Groves JT, Gunsalus N, Ess DH, Periana RA. Selective CH functionalization of methane, ethane, and propane by a perfluoroarene iodine(III) complex. Angewandte Chemie (International Ed. in English). 53: 10490-4. PMID 25131994 DOI: 10.1002/anie.201406185  1
2014 Ma Z, Jiang J, Luo S, Cai Y, Cardon JM, Kay BM, Ess DH, Castle SL. Selective access to E- and Z-ΔIle-containing peptides via a stereospecific E2 dehydration and an O → N acyl transfer. Organic Letters. 16: 4044-7. PMID 25029355 DOI: 10.1021/ol5018933  1
2014 Konnick MM, Bischof SM, Yousufuddin M, Hashiguchi BG, Ess DH, Periana RA. A mechanistic change results in 100 times faster CH functionalization for ethane versus methane by a homogeneous Pt catalyst. Journal of the American Chemical Society. 136: 10085-94. PMID 24925375 DOI: 10.1021/ja504368r  1
2014 Parent AA, Ess DH, Katzenellenbogen JA. π-π interaction energies as determinants of the photodimerization of mono-, di-, and triazastilbenes. The Journal of Organic Chemistry. 79: 5448-62. PMID 24837276 DOI: 10.1021/jo500457n  1
2014 Burgess SA, Devarajan D, Bolaño T, Ess DH, Gunnoe TB, Sabat M, Myers WH. 1,2-Addition of dihydrogen across rhodium(III)-OMe bonds. Inorganic Chemistry. 53: 5328-40. PMID 24806731 DOI: 10.1021/ic500636m  1
2014 Hashiguchi BG, Konnick MM, Bischof SM, Gustafson SJ, Devarajan D, Gunsalus N, Ess DH, Periana RA. Main-group compounds selectively oxidize mixtures of methane, ethane, and propane to alcohol esters. Science (New York, N.Y.). 343: 1232-7. PMID 24626925 DOI: 10.1126/science.1249357  1
2014 McCarthy SM, Lin YC, Devarajan D, Chang JW, Yennawar HP, Rioux RM, Ess DH, Radosevich AT. Intermolecular N-H oxidative addition of ammonia, alkylamines, and arylamines to a planar σ(3)-phosphorus compound via an entropy-controlled electrophilic mechanism. Journal of the American Chemical Society. 136: 4640-50. PMID 24597970 DOI: 10.1021/ja412469e  1
2014 Burford RJ, Piers WE, Ess DH, Parvez M. Reversible interconversion between a monomeric iridium hydroxo and a dinuclear iridium μ-oxo complex. Journal of the American Chemical Society. 136: 3256-63. PMID 24498945 DOI: 10.1021/ja412650s  1
2014 Gao H, Xu QL, Yousufuddin M, Ess DH, Kürti L. Rapid synthesis of fused N-heterocycles by transition-metal-free electrophilic amination of arene C-H bonds. Angewandte Chemie (International Ed. in English). 53: 2701-5. PMID 24481643 DOI: 10.1002/anie.201309973  1
2014 Jat JL, Paudyal MP, Gao H, Xu QL, Yousufuddin M, Devarajan D, Ess DH, Kürti L, Falck JR. Direct stereospecific synthesis of unprotected N-H and N-Me aziridines from olefins. Science (New York, N.Y.). 343: 61-5. PMID 24385626 DOI: 10.1126/science.1245727  1
2014 Konnick MM, Bischof SM, Ess DH, Periana RA, Hashiguchi BG. Base accelerated generation of N2 and NH3 from an osmium nitride Journal of Molecular Catalysis a: Chemical. 382: 1-7. DOI: 10.1016/j.molcata.2013.10.019  1
2013 Kister J, Ess DH, Roush WR. Enantio- and diastereoselective synthesis of syn-β-hydroxy-α-vinyl carboxylic esters via reductive aldol reactions of ethyl allenecarboxylate with 10-TMS-9-Borabicyclo[3.3.2]decane and DFT analysis of the hydroboration pathway. Organic Letters. 15: 5436-9. PMID 24138187 DOI: 10.1021/ol4025277  1
2013 Xu QL, Gao H, Yousufuddin M, Ess DH, Kürti L. Aerobic, transition-metal-free, direct, and regiospecific mono-α-arylation of ketones: synthesis and mechanism by DFT calculations. Journal of the American Chemical Society. 135: 14048-51. PMID 24003902 DOI: 10.1021/ja4074563  1
2013 Ghebreghiorgis T, Kirk BH, Aponick A, Ess DH. Multiple mechanisms in Pd(II)-catalyzed S(N)2' reactions of allylic alcohols. The Journal of Organic Chemistry. 78: 7664-73. PMID 23862564 DOI: 10.1021/jo4012283  1
2013 Devarajan D, Doubleday CE, Ess DH. Theory of divalent main group H2 activation: electronics and quasiclassical trajectories. Inorganic Chemistry. 52: 8820-33. PMID 23837687 DOI: 10.1021/ic4010399  1
2013 Hintermair U, Sheehan SW, Parent AR, Ess DH, Richens DT, Vaccaro PH, Brudvig GW, Crabtree RH. Precursor transformation during molecular oxidation catalysis with organometallic iridium complexes. Journal of the American Chemical Society. 135: 10837-51. PMID 23822646 DOI: 10.1021/ja4048762  1
2013 Reichl KD, Ess DH, Radosevich AT. Catalyzing pyramidal inversion: configurational lability of P-stereogenic phosphines via single electron oxidation. Journal of the American Chemical Society. 135: 9354-7. PMID 23745778 DOI: 10.1021/ja404943x  1
2013 Li GQ, Gao H, Keene C, Devonas M, Ess DH, Kürti L. Organocatalytic aryl-aryl bond formation: an atroposelective [3,3]-rearrangement approach to BINAM derivatives. Journal of the American Chemical Society. 135: 7414-7. PMID 23659490 DOI: 10.1021/ja401709k  1
2013 Gao H, Ess DH, Yousufuddin M, Kürti L. Transition-metal-free direct arylation: synthesis of halogenated 2-amino-2'-hydroxy-1,1'-biaryls and mechanism by DFT calculations. Journal of the American Chemical Society. 135: 7086-9. PMID 23470200 DOI: 10.1021/ja400897u  1
2013 Kalman SE, Petit A, Gunnoe TB, Ess DH, Cundari TR, Sabat M. Facile and regioselective C-H bond activation of aromatic substrates by an fe(II) complex involving a spin-forbidden pathway Organometallics. 32: 1797-1806. DOI: 10.1021/om301219t  1
2013 Pardue DB, Gustafson SJ, Periana RA, Ess DH, Cundari TR. Computational study of carbon-hydrogen bond deprotonation by alkali metal superbases Computational and Theoretical Chemistry. 1019: 85-93. DOI: 10.1016/j.comptc.2013.06.041  1
2012 Cook TC, Andrus MB, Ess DH. Quantum mechanical transition-state analysis reveals the precise origin of stereoselectivity in chiral quaternary cinchonidinium phase-transfer catalyzed enolate allylation. Organic Letters. 14: 5836-9. PMID 23163755 DOI: 10.1021/ol3026582  1
2012 Zhu C, Li G, Ess DH, Falck JR, Kürti L. Elusive metal-free primary amination of arylboronic acids: synthetic studies and mechanism by density functional theory. Journal of the American Chemical Society. 134: 18253-6. PMID 23082853 DOI: 10.1021/ja309637r  1
2012 Peng D, Hu X, Devarajan D, Ess DH, Johnson ER, Yang W. Variational fractional-spin density-functional theory for diradicals. The Journal of Chemical Physics. 137: 114112. PMID 22998254 DOI: 10.1063/1.4749242  1
2012 Ghebreghiorgis T, Biannic B, Kirk BH, Ess DH, Aponick A. The importance of hydrogen bonding to stereoselectivity and catalyst turnover in gold-catalyzed cyclization of monoallylic diols. Journal of the American Chemical Society. 134: 16307-18. PMID 22946987 DOI: 10.1021/ja306333a  1
2012 Petit A, Flygare J, Miller AT, Winkel G, Ess DH. Transition-state metal aryl bond stability determines regioselectivity in palladium acetate mediated C-H bond activation of heteroarenes. Organic Letters. 14: 3680-3. PMID 22780880 DOI: 10.1021/ol301521n  1
2012 Weinberg DR, Gagliardi CJ, Hull JF, Murphy CF, Kent CA, Westlake BC, Paul A, Ess DH, McCafferty DG, Meyer TJ. Proton-coupled electron transfer. Chemical Reviews. 112: 4016-93. PMID 22702235 DOI: 10.1021/cr200177j  1
2012 Devarajan D, Gunnoe TB, Ess DH. Theory of late-transition-metal alkyl and heteroatom bonding: analysis of Pt, Ru, Ir, and Rh complexes. Inorganic Chemistry. 51: 6710-8. PMID 22663146 DOI: 10.1021/ic300350k  1
2012 Devarajan D, Ess DH. Metal-mediated dihydrogen activation. What determines the transition-state geometry? Inorganic Chemistry. 51: 6367-75. PMID 22591009 DOI: 10.1021/ic3006426  1
2012 Ess DH, Cook TC. Unrestricted prescriptions for open-shell singlet diradicals: using economical ab initio and density functional theory to calculate singlet-triplet gaps and bond dissociation curves. The Journal of Physical Chemistry. A. 116: 4922-9. PMID 22578025 DOI: 10.1021/jp300633j  1
2012 Vabre B, Lambert ML, Petit A, Ess DH, Zargarian D. Nickelation of PCP- and POCOP-type pincer ligands: Kinetics and mechanism Organometallics. 31: 6041-6053. DOI: 10.1021/om3003784  1
2012 Ess DH. Transition-structure catalog of organic reactions Journal of Chemical Education. 89: 817-818. DOI: 10.1021/ed2005856  1
2011 Jensen DS, Gupta V, Olsen RE, Miller AT, Davis RC, Ess DH, Zhu Z, Vail MA, Dadson AE, Linford MR. Functionalization/passivation of porous graphitic carbon with di-tert-amylperoxide. Journal of Chromatography. A. 1218: 8362-9. PMID 22005295 DOI: 10.1016/j.chroma.2011.09.041  1
2011 Ellis CS, Ess DH. Computational study on the mechanism and selectivity of C-H bond activation and dehydrogenative functionalization in the synthesis of rhazinilam. The Journal of Organic Chemistry. 76: 7180-5. PMID 21812492 DOI: 10.1021/jo201234f  1
2011 Liu S, Ess DH, Schauer CK. Density functional reactivity theory characterizes charge separation propensity in proton-coupled electron transfer reactions. The Journal of Physical Chemistry. A. 115: 4738-42. PMID 21506583 DOI: 10.1021/jp112319d  1
2011 Stewart PS, Chen M, Roush WR, Ess DH. Thermodynamic control of 1,3-boratropic shifts of α- and γ-stannyl-substituted allylboranes: hyperconjugation outweighs steric effects. Organic Letters. 13: 1478-81. PMID 21323387 DOI: 10.1021/ol2001599  1
2011 Paul A, Hull JF, Norris MR, Chen Z, Ess DH, Concepcion JJ, Meyer TJ. Multiple pathways for benzyl alcohol oxidation by Ru(V)═O3+ and Ru(IV)═O2+. Inorganic Chemistry. 50: 1167-9. PMID 21250677 DOI: 10.1021/ic1024923  1
2011 Johnson AG, Loertscher BM, Moeck AR, Matthews SS, Ess DH, Castle SL. Experimental and theoretical investigation of the scope of enantioselective ketone allylations employing Nakamura's allylzinc-bisoxazoline reagent. Bioorganic & Medicinal Chemistry Letters. 21: 2706-10. PMID 21185181 DOI: 10.1016/j.bmcl.2010.11.121  1
2011 Ess DH, Johnson ER, Hu X, Yang W. Singlet-triplet energy gaps for diradicals from fractional-spin density-functional theory. The Journal of Physical Chemistry. A. 115: 76-83. PMID 21141988 DOI: 10.1021/jp109280y  1
2011 Bhalla G, Bischof SM, Ganesh SK, Liu XY, Jones CJ, Borzenko A, Tenn WJ, Ess DH, Hashiguchi BG, Lokare KS, Leung CH, Oxgaard J, Goddard WA, Periana RA. Mechanism of efficient anti-markovnikov olefin hydroarylation catalyzed by homogeneous Ir(iii) complexes Green Chemistry. 13: 69-81. DOI: 10.1039/c0gc00330a  1
2011 Kirk BH, Ess DH. Quantum mechanical inspection of the Diels-Alder approach to biaryls mechanism Tetrahedron Letters. 52: 1245-1249. DOI: 10.1016/j.tetlet.2011.01.026  1
2011 Stewart PS, Rodriguez L, Ess DH. Electron correlation and the stability of substituted alkenes Journal of Physical Organic Chemistry. 24: 1222-1228. DOI: 10.1002/poc.1850  1
2010 Ess DH, Liu S, De Proft F. Density functional steric analysis of linear and branched alkanes. The Journal of Physical Chemistry. A. 114: 12952-7. PMID 21086970 DOI: 10.1021/jp108577g  1
2010 Ess DH, Schauer CK, Meyer TJ. Theory of hydride-proton transfer (HPT) carbonyl reduction by [Os(III)(tpy)(Cl)(NH═CHCH(3))(NSAr)]. Journal of the American Chemical Society. 132: 16318-20. PMID 20979416 DOI: 10.1021/ja106403e  1
2010 Chen M, Ess DH, Roush WR. Enantioselective synthesis of (E)-delta-stannyl homoallylic alcohols via aldehyde allylboration using alpha-stannylallylboranes generated by allene hydroboration followed by a highly diastereoselective 1,3-boratropic shift. Journal of the American Chemical Society. 132: 7881-3. PMID 20496899 DOI: 10.1021/ja103041u  1
2010 Bischof SM, Ess DH, Meier SK, Oxgaard J, Nielsen RJ, Bhalla G, Goddard WA, Periana RA. Benzene C-H bond activation in carboxylic acids catalyzed by O-donor iridium(III) complexes: An experimental and density functional study Organometallics. 29: 742-756. DOI: 10.1021/om900036j  1
2010 Ess DH, Gunnoe TB, Cundari TR, Goddard WA, Periana RA. Ligand lone-pair influence on hydrocarbon C-H activation: A computational perspective Organometallics. 29: 6801-6815. DOI: 10.1021/om100974q  1
2010 Ess DH, Goddard WA, Periana RA. Electrophilic, ambiphilic, and nucleophilic C-H bond activation: Understanding the electronic continuum of C-H bond activation through transition-state and reaction pathway interaction energy decompositions Organometallics. 29: 6459-6472. DOI: 10.1021/om100879y  1
2009 Ess DH, Kister J, Chen M, Roush WR. Origin of thermodynamic versus kinetic control of allene hydroboration with 9-borabicyclo[3.3.1]nonane and 10(R)-trimethylsilyl-9-borabicyclo[3.3.2]decane. Organic Letters. 11: 5538-41. PMID 19899749 DOI: 10.1021/ol902364d  1
2009 Ess DH, Kister J, Chen M, Roush WR. Quantum-mechanical study of 10-R-9-borabicyclo[3.3.2]decane alkene hydroboration. The Journal of Organic Chemistry. 74: 8626-37. PMID 19824624 DOI: 10.1021/jo901737d  1
2009 Ess DH, Nielsen RJ, Goddard WA, Periana RA. Transition-state charge transfer reveals electrophilic, ambiphilic, and nucleophilic carbon-hydrogen bond activation. Journal of the American Chemical Society. 131: 11686-8. PMID 19653684 DOI: 10.1021/ja902748c  1
2009 Young KJ, Oxgaard J, Ess DH, Meier SK, Stewart T, Goddard WA, Periana RA. Experimental realization of catalytic CH4 hydroxylation predicted for an iridium NNC pincer complex, demonstrating thermal, protic, and oxidant stability. Chemical Communications (Cambridge, England). 3270-2. PMID 19587936 DOI: 10.1039/b823303a  1
2009 Schoenebeck F, Ess DH, Jones GO, Houk KN. Reactivity and regioselectivity in 1,3-dipolar cycloadditions of azides to strained alkynes and alkenes: a computational study. Journal of the American Chemical Society. 131: 8121-33. PMID 19459632 DOI: 10.1021/ja9003624  1
2009 Tenn WJ, Conley BL, Hövelmann CH, Ahlquist M, Nielsen RJ, Ess DH, Oxgaard J, Bischof SM, Goddard WA, Periana RA. Oxy-functionalization of nucleophilic rhenium(I) metal carbon bonds catalyzed by selenium(IV). Journal of the American Chemical Society. 131: 2466-8. PMID 19161305 DOI: 10.1021/ja806814c  1
2009 Ess DH. Distortion, interaction, and conceptual DFT perspectives of MO4-alkene (M = Os, Re, Tc, Mn) cycloadditions. The Journal of Organic Chemistry. 74: 1498-508. PMID 19140726 DOI: 10.1021/jo802189w  1
2009 Meier SK, Young KJH, Ess DH, Tenn WJ, Oxgaard J, Goddard WA, Periana RA. Heterolytic benzene C-H activation by a cyclometalated iridium(III) dihydroxo pyridyl complex: synthesis, hydrogen-deuterium exchange, and density functional study Organometallics. 28: 5293-5304. DOI: 10.1021/om900039s  1
2009 Young KJH, Yousufuddin M, Ess DH, Periana RA. Cyclometalation of 6-Phenyl-2,2′-Bipyridine and Iridium: Synthesis, Characterization, and Reactivity Studies Organometallics. 28: 3395-3406. DOI: 10.1021/om900014h  1
2008 Celebi-Olçüm N, Ess DH, Aviyente V, Houk KN. Effect of Lewis acid catalysts on Diels-Alder and hetero-Diels-Alder cycloadditions sharing a common transition state. The Journal of Organic Chemistry. 73: 7472-80. PMID 18781801 DOI: 10.1021/jo801076t  1
2008 Conley BL, Ganesh SK, Gonzales JM, Ess DH, Nielsen RJ, Ziatdinov VR, Oxgaard J, Goddard WA, Periana RA. Facile oxy-functionalization of a nucleophilic metal alkyl with a cis-dioxo metal species via a (2+3) transition state. Angewandte Chemie (International Ed. in English). 47: 7849-52. PMID 18773396 DOI: 10.1002/anie.200802575  1
2008 Ess DH, Wheeler SE, Iafe RG, Xu L, Celebi-Olçüm N, Houk KN. Bifurcations on potential energy surfaces of organic reactions. Angewandte Chemie (International Ed. in English). 47: 7592-601. PMID 18767086 DOI: 10.1002/anie.200800918  1
2008 Ess DH, Hayden AE, Klärner FG, Houk KN. Transition states for the dimerization of 1,3-cyclohexadiene: a DFT, CASPT2, and CBS-QB3 quantum mechanical investigation. The Journal of Organic Chemistry. 73: 7586-92. PMID 18763823 DOI: 10.1021/jo8011804  1
2008 Ess DH, Houk KN. Theory of 1,3-dipolar cycloadditions: distortion/interaction and frontier molecular orbital models. Journal of the American Chemical Society. 130: 10187-98. PMID 18613669 DOI: 10.1021/ja800009z  1
2008 Ess DH, Jones GO, Houk KN. Transition states of strain-promoted metal-free click chemistry: 1,3-dipolar cycloadditions of phenyl azide and cyclooctynes. Organic Letters. 10: 1633-6. PMID 18363405 DOI: 10.1021/ol8003657  1
2008 Wheeler SE, Ess DH, Houk KN. Thinking out of the black box: accurate barrier heights of 1,3-dipolar cycloadditions of ozone with acetylene and ethylene. The Journal of Physical Chemistry. A. 112: 1798-807. PMID 18247512 DOI: 10.1021/jp710104d  1
2008 Ess DH, Bischof SM, Oxgaard J, Periana RA, Goddard WA. Transition state energy decomposition study of Acetate-Assisted and internal electrophilic substitution C-H Bond activation by (acac-O,O) 2Ir(X) complexes (X = CH 3COO, OH) Organometallics. 27: 6440-6445. DOI: 10.1021/om8006568  1
2007 Ess DH, Houk KN. Distortion/interaction energy control of 1,3-dipolar cycloaddition reactivity. Journal of the American Chemical Society. 129: 10646-7. PMID 17685614 DOI: 10.1021/ja0734086  1
2007 Moss RA, Tian J, Sauers RR, Ess DH, Houk KN, Krogh-Jespersen K. The synthesis of dichlorodiazirine and the generation of dichlorocarbene: spectroscopy and structure of dichlorocarbene ylides. Journal of the American Chemical Society. 129: 5167-74. PMID 17391033 DOI: 10.1021/ja068727w  1
2007 Celebi-Olçüm N, Ess DH, Aviyente V, Houk KN. Lewis acid catalysis alters the shapes and products of bis-pericyclic Diels-Alder transition states. Journal of the American Chemical Society. 129: 4528-9. PMID 17385868 DOI: 10.1021/ja070686w  1
2007 Wu HP, Ess DH, Lanza S, Weakley TJR, Houk KN, Baldridge KK, Haley MM. Rearrangement of iridabenzvalenes to iridabenzenes and/or η 5-cyclopentadienyliridium(I) complexes: Experimental and computational analysis of the influence of silyl ring substituents and phosphine ligands Organometallics. 26: 3957-3968. DOI: 10.1021/om700336d  1
2006 Ess DH, Jones GO, Houk KN. Conceptual, qualitative, and quantitative theories of 1,3-dipolar and Diels-Alder cycloadditions used in synthesis Advanced Synthesis and Catalysis. 348: 2337-2361. DOI: 10.1002/adsc.200600431  1
2005 Ess DH, Houk KN. Activation energies of pericyclic reactions: performance of DFT, MP2, and CBS-QB3 methods for the prediction of activation barriers and reaction energetics of 1,3-dipolar cycloadditions, and revised activation enthalpies for a standard set of hydrocarbon pericyclic reactions. The Journal of Physical Chemistry. A. 109: 9542-53. PMID 16866406 DOI: 10.1021/jp052504v  1
2005 Jones GO, Ess DH, Houk KN. Activation energies and reaction energetics for 1,3-dipolar cycloadditions of hydrazoic acid with C-C and C-N multiple bonds from high-accuracy and density functional quantum mechanical calculations Helvetica Chimica Acta. 88: 1702-1710. DOI: 10.1002/hlca.200590134  1
2004 Jung ME, Min SJ, Houk KN, Ess D. Synthesis and relative stability of 3,5-diacyl-4,5-dihydro-1H-pyrazoles prepared by dipolar cycloaddition of enones and alpha-diazoketones. The Journal of Organic Chemistry. 69: 9085-9. PMID 15609941 DOI: 10.1021/jo048741w  1
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