Robert J. Deeth, PhD - Publications

Chemistry University of Warwick, Coventry, England, United Kingdom 
inorganic computational chemistry

154 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
2016 Kershaw Cook LJ, Kulmaczewski R, Mohammed R, Dudley S, Barrett SA, Little MA, Deeth RJ, Halcrow MA. A Unified Treatment of the Relationship Between Ligand Substituents and Spin State in a Family of Iron(II) Complexes. Angewandte Chemie (International Ed. in English). PMID 26929084 DOI: 10.1002/Anie.201600165  1
2016 Turner M, Platts JA, Deeth RJ. Modeling of Platinum-Aryl Interaction with Amyloid-β Peptide. Journal of Chemical Theory and Computation. PMID 26756469 DOI: 10.1021/Acs.Jctc.5B01045  1
2015 Foscato M, Houghton BJ, Occhipinti G, Deeth RJ, Jensen VR. Ring Closure To Form Metal Chelates in 3D Fragment-Based de Novo Design. Journal of Chemical Information and Modeling. 55: 1844-56. PMID 26325601 DOI: 10.1021/Acs.Jcim.5B00424  1
2015 Margiotta N, Petruzzella E, Platts JA, Mutter ST, Deeth RJ, Ranaldo R, Papadia P, Marzilli PA, Marzilli LG, Hoeschele JD, Natile G. DNA fragment conformations in adducts with Kiteplatin. Dalton Transactions (Cambridge, England : 2003). 44: 3544-56. PMID 25144401 DOI: 10.1039/C4Dt01796J  1
2015 Foscato M, Deeth RJ, Jensen VR. Integration of Ligand Field Molecular Mechanics in Tinker Journal of Chemical Information and Modeling. 55: 1282-1290. DOI: 10.1021/acs.jcim.5b00098  1
2015 Barry NPE, Pitto-Barry A, Tran J, Spencer SEF, Johansen AM, Sanchez AM, Dove AP, O'Reilly RK, Deeth RJ, Beanland R, Sadler PJ. Osmium Atoms and Os2 Molecules Move Faster on Selenium-Doped Compared to Sulfur-Doped Boronic Graphenic Surfaces Chemistry of Materials. 27: 5100-5105. DOI: 10.1021/acs.chemmater.5b01853  1
2015 Deeth RJ. Molecular Discovery in Spin Crossover Spin States in Biochemistry and Inorganic Chemistry: Influence On Structure and Reactivity. 86-102. DOI: 10.1002/9781118898277.ch5  1
2014 Warren MR, Easun TL, Brayshaw SK, Deeth RJ, George MW, Johnson AL, Schiffers S, Teat SJ, Warren AJ, Warren JE, Wilson CC, Woodall CH, Raithby PR. Solid-state interconversions: unique 100 % reversible transformations between the ground and metastable states in single-crystals of a series of nickel(II) nitro complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 5468-77. PMID 24644042 DOI: 10.1002/Chem.201302053  1
2014 Middlemiss DS, Deeth RJ. First principles calculation of a large variation in dielectric tensor through the spin crossover in the CsFe[Cr(CN)6] Prussian blue analogue Journal of Chemical Physics. 140. DOI: 10.1063/1.4869864  1
2014 Houghton BJ, Deeth RJ. Spin-state energetics of Feii complexes - The continuing voyage through the density functional minefield European Journal of Inorganic Chemistry. 2014: 4573-4580. DOI: 10.1002/Ejic.201402253  1
2013 Do H, Deeth RJ, Besley NA. Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins. The Journal of Physical Chemistry. B. 117: 8105-12. PMID 23773120 DOI: 10.1021/Jp404107J  1
2013 Kodani S, Bicz J, Song L, Deeth RJ, Ohnishi-Kameyama M, Yoshida M, Ochi K, Challis GL. Structure and biosynthesis of scabichelin, a novel tris-hydroxamate siderophore produced by the plant pathogen Streptomyces scabies 87.22 Organic and Biomolecular Chemistry. 11: 4686-4694. PMID 23752895 DOI: 10.1039/C3Ob40536B  1
2013 Liu Z, Deeth RJ, Butler JS, Habtemariam A, Newton ME, Sadler PJ. Reduction of quinones by NADH catalyzed by organoiridium complexes. Angewandte Chemie (International Ed. in English). 52: 4194-7. PMID 23471835 DOI: 10.1002/Anie.201300747  1
2013 Matovi? ZD, Mileti? VD, ?endi? M, Meetsma A, Van Koningsbruggen PJ, Deeth RJ. Synthetic, crystallographic, and computational study of copper(II) complexes of ethylenediaminetetracarboxylate ligands Inorganic Chemistry. 52: 1238-1247. PMID 23330645 DOI: 10.1021/Ic301609T  1
2013 Barry NPE, Deeth RJ, Clarkson GJ, Prokes I, Sadler PJ. Thermochromic organometallic complexes: Experimental and theoretical studies of 16- to 18-electron interconversions of adducts of arene Ru(ii) carboranes with aromatic amine ligands Dalton Transactions. 42: 2580-2587. PMID 23223796 DOI: 10.1039/C2Dt32650G  1
2013 C?endic? M, Matovic? ZD, Deeth RJ. Molecular modeling for Cu(II)-aminopolycarboxylate complexes: Structures, conformational energies, and ligand binding affinities Journal of Computational Chemistry. 34: 2687-2696. DOI: 10.1002/jcc.23437  1
2013 Deeth RJ, Handley CM, Houghton BJ. Theoretical Prediction of Spin-Crossover at the Molecular Level Spin-Crossover Materials: Properties and Applications. 443-454. DOI: 10.1002/9781118519301.ch17  1
2012 Tai HC, Zhao Y, Farrer NJ, Anastasi AE, Clarkson G, Sadler PJ, Deeth RJ. A computational approach to tuning the photochemistry of platinum(IV) anticancer agents. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 10630-42. PMID 22807241 DOI: 10.1002/Chem.201200782  1
2012 Betanzos-Lara S, Novakova O, Deeth RJ, Pizarro AM, Clarkson GJ, Liskova B, Brabec V, Sadler PJ, Habtemariam A. Bipyrimidine ruthenium(II) arene complexes: Structure, reactivity and cytotoxicity Journal of Biological Inorganic Chemistry. 17: 1033-1051. PMID 22791215 DOI: 10.1007/S00775-012-0917-9  1
2012 Tai HC, Brodbeck R, Kasparkova J, Farrer NJ, Brabec V, Sadler PJ, Deeth RJ. Combined theoretical and computational study of interstrand DNA guanine-guanine cross-linking by trans-[Pt(pyridine)2] derived from the photoactivated prodrug trans,trans,trans-[Pt(N3)2(OH)2(pyridine)2]. Inorganic Chemistry. 51: 6830-41. PMID 22668523 DOI: 10.1021/Ic3005745  1
2012 Rayner G, Smith T, Barton W, Newton M, Deeth RJ, Prokes I, Clarkson GJ, Haddleton DM. A comparison of verdazyl radicals modified at the 3-position as mediators in the living radical polymerisation of styrene and n-butyl acrylate Polymer Chemistry. 3: 2254-2260. DOI: 10.1039/C2Py20217D  1
2012 Howson SE, Chmel NP, Clarkson GJ, Deeth RJ, Simpson DH, Scott P. Jahn-Teller effects on π-stacking and stereoselectivity in the phenylethaniminopyridine tris-chelates Cu(NN′) 3 2+ Dalton Transactions. 41: 4477-4483. DOI: 10.1039/c2dt12378a  1
2012 Soldevila-Barreda JJ, Bruijnincx PCA, Habtemariam A, Clarkson GJ, Deeth RJ, Sadler PJ. Improved catalytic activity of ruthenium-arene complexes in the reduction of NAD + Organometallics. 31: 5958-5967. DOI: 10.1021/Om3006307  1
2012 Handley CM, Deeth RJ. A multi-objective approach to force field optimization: Structures and spin state energetics of d 6 Fe(II) complexes Journal of Chemical Theory and Computation. 8: 194-202. DOI: 10.1021/ct200584a  1
2011 Howson SE, Allan LE, Chmel NP, Clarkson GJ, Deeth RJ, Faulkner AD, Simpson DH, Scott P. Origins of stereoselectivity in optically pure phenylethaniminopyridine tris-chelates M(NN')3(n+) (M = Mn, Fe, Co, Ni and Zn). Dalton Transactions (Cambridge, England : 2003). 40: 10416-33. PMID 21743936 DOI: 10.1039/C1Dt10588D  1
2011 Brodbeck R, Deeth RJ. Extending ligand field molecular mechanics to modelling organometallic π-bonded systems: Applications to ruthenium-arenes Dalton Transactions. 40: 11147-11155. DOI: 10.1039/c1dt10794a  1
2011 Crosby SH, Deeth RJ, Clarkson GJ, Rourke JP. Platinum(IV centres with agostic interactions from either sp 2 or sp 3 C-H bonds Dalton Transactions. 40: 1227-1229. DOI: 10.1039/c0dt01428a  1
2011 Harvey J, Butt J, Deeth R, McMaster J, Thomson A. Preface Faraday Discussions. 148: 9. DOI: 10.1039/c005506a  1
2011 Thomas HR, Deeth RJ, Clarkson GJ, Rourke JP. Palladium(ii) agostic complex: Exchange of aryl?pd and alkyl?pd bonds Organometallics. 30: 5641-5648. DOI: 10.1021/Om200451V  1
2011 Deeth RJ. How to Realize the Full Potential of DFT: Build a Force Field out of It Modeling of Molecular Properties. 123-136. DOI: 10.1002/9783527636402.ch9  1
2010 Deeth RJ, Diedrich C. Structural and mechanistic insights into the oxy form of tyrosinase from molecular dynamics simulations Journal of Biological Inorganic Chemistry. 15: 117-129. PMID 19690900 DOI: 10.1007/S00775-009-0577-6  1
2010 Crosby SH, Clarkson GJ, Deeth RJ, Rourke JP. Platinum(IV) DMSO complexes: Synthesis, isomerization, and agostic intermediates Organometallics. 29: 1966-1976. DOI: 10.1021/Om901087M  1
2010 Deeth RJ, Anastasi AE, Wilcockson MJ. An in silico design tool for Fe(II) spin crossover and light-induced excited spin state-trapped complexes Journal of the American Chemical Society. 132: 6876-6877. DOI: 10.1021/ja1007323  1
2010 Deeth RJ. Molecular mechanics for transition metal centers. From coordination complexes to metalloproteins Advances in Inorganic Chemistry. 62: 1-39. DOI: 10.1016/S0898-8838(10)62001-6  1
2010 Deeth RJ. Molecular modelling for systems containing transition metal centres Structure and Function. 21-51. DOI: 10.1007/978-90-481-2888-4-2  1
2009 Van Rijt SH, Hebden AJ, Amaresekera T, Deeth RJ, Clarkson GJ, Parsons S, McGowan PC, Sadler PJ. Amide linkage isomerism as an activity switch for organometallic osmium and ruthenium anticancer complexes Journal of Medicinal Chemistry. 52: 7753-7764. PMID 19791745 DOI: 10.1021/Jm900731J  1
2009 Bugarcic T, Habtemariam A, Deeth RJ, Fabbiani FPA, Parsons S, Sadler PJ. Ruthenium(ll) arene anticancer complexes with redox-active diamine ligands Inorganic Chemistry. 48: 9444-9453. PMID 19780621 DOI: 10.1021/Ic9013366  1
2009 Wang F, Habtemariam A, van der Geer EP, Deeth RJ, Gould R, Parsons S, Sadler PJ. Synthesis, characterization, and reaction pathways for the formation of a GMP adduct of a cytotoxic thiocyanato ruthenium arene complex. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 14: 1065-76. PMID 19499253 DOI: 10.1007/S00775-009-0549-X  1
2009 Likhitsup A, Deeth RJ, Otto S, Marsh A. Apparent non-statistical binding in a ditopic receptor for guanosine. Organic & Biomolecular Chemistry. 7: 2093-103. PMID 19421447 DOI: 10.1039/B812969J  1
2009 Mackay FS, Farrer NJ, Salassa L, Tai HC, Deeth RJ, Moggach SA, Wood PA, Parsons S, Sadler PJ. Synthesis, characterisation and photochemistry of Pt(IV) pyridyl azido acetato complexes. Dalton Transactions (Cambridge, England : 2003). 2315-25. PMID 19290364 DOI: 10.1039/B820550G  1
2009 Deeth RJ, Anastasi AE, Randell K. Ligand field torque: A π-type electronic driving force for determining ligand rotational preferences Dalton Transactions. 6007-6012. DOI: 10.1039/b905154f  1
2009 Anastasi AE, Deeth RJ. Capturing the trans influence in low-spin d8 square-planar platinum(II) systems using molecular mechanics Journal of Chemical Theory and Computation. 5: 2339-2352. DOI: 10.1021/ct9001569  1
2009 Deeth RJ, Anastasi A, Diedrich C, Randell K. Molecular modelling for transition metal complexes: Dealing with d-electron effects Coordination Chemistry Reviews. 253: 795-816. DOI: 10.1016/J.Ccr.2008.06.018  1
2009 Brown JM, Deeth RJ. Is enantioselectivity predictable in asymmetric catalysis Angewandte Chemie - International Edition. 48: 4476-4479. DOI: 10.1002/anie.200900697  1
2008 Bugarcic T, Habtemariam A, Stepankova J, Heringova P, Kasparkova J, Deeth RJ, Johnstone RDL, Prescimone A, Parkin A, Parsons S, Brabec V, Sadler PJ. The contrasting chemistry and cancer cell cytotoxicity of bipyridine and bipyridinediol ruthenium(II) arene complexes Inorganic Chemistry. 47: 11470-11486. PMID 19007206 DOI: 10.1021/Ic801361M  1
2008 Deeth RJ. General molecular mechanics method for transition metal carboxylates and its application to the multiple coordination modes in mono- and dinuclear Mn(II) complexes Inorganic Chemistry. 47: 6711-6725. PMID 18597447 DOI: 10.1021/Ic800313S  1
2008 Diedrich C, Deeth RJ. On the performance of ligand field molecular mechanics for model complexes containing the peroxido-bridged [Cu2O2]2+ center Inorganic Chemistry. 47: 2494-2506. PMID 18293917 DOI: 10.1021/Ic701803G  1
2008 Gott AL, Clarkson GJ, Deeth RJ, Hammond ML, Morton C, Scott P. Constrained geometry aminooxazolinate ligands giving chiral zirconium guanidinates; Catalytic cyclohydroamination Dalton Transactions. 2983-2990. DOI: 10.1039/b803831g  1
2008 Bentz A, Comba P, Deeth RJ, Kerscher M, Seibold B, Wadepohl H. Modeling of the various minima on the potential energy surface of bispidine copper(II) complexes: A further test for ligand field molecular mechanics Inorganic Chemistry. 47: 9518-9527. DOI: 10.1021/ic8011052  1
2008 Deeth RJ, Randell K. Ligand field stabilization and activation energies revisited: Molecular modeling of the thermodynamic and kinetic properties of divalent, first-row aqua complexes Inorganic Chemistry. 47: 7377-7388. DOI: 10.1021/ic800628j  1
2007 Deeth RJ. Comprehensive molecular mechanics model for oxidized type I copper proteins: Active site structures, strain energies, and entatic bulging Inorganic Chemistry. 46: 4492-4503. PMID 17461575 DOI: 10.1021/Ic062399J  1
2007 Newman CP, Deeth RJ, Clarkson GJ, Rourke JP. Synthesis of mixed NHC/L platinum(II) complexes: Restricted rotation of the NHC group Organometallics. 26: 6225-6233. DOI: 10.1021/Om700671Y  1
2007 Hocking RK, Deeth RJ, Hambley TW. DFT study of the systematic variations in metal-ligand bond lengths of coordination complexes: The crucial role of the condensed phase Inorganic Chemistry. 46: 8238-8244. DOI: 10.1021/ic701166p  1
2007 Peacock AFA, Melchart M, Deeth RJ, Habtemariam A, Parsons S, Sadler PJ. Osmium(II) and ruthenium(II) arene maltolato complexes: Rapid hydrolysis and nucleobase binding Chemistry - a European Journal. 13: 2601-2613. DOI: 10.1002/chem.200601152  1
2006 Deeth RJ. A test of ligand field molecular mechanics as an efficient alternative to QM/MM for modelling metalloproteins: The structures of oxidised type I copper centres Chemical Communications. 2551-2553. PMID 16779474 DOI: 10.1039/B604290B  1
2006 Deeth RJ, Hearnshaw LJA. Molecular modelling of Jahn-Teller distortions in Cu(ii)N6 complexes: Elongations, compressions and the pathways in between Dalton Transactions. 1092-1100. DOI: 10.1039/b509274d  1
2006 Westmoreland I, Munslow IJ, Clarke AJ, Clarkson G, Deeth RJ, Scott P. Expression of chirality in salicyloxazolinate complexes of zirconium Journal of Organometallic Chemistry. 691: 2228-2236. DOI: 10.1016/J.Jorganchem.2005.10.055  1
2006 Deeth RJ. A theoretical rationale for the formation, structure and spin state of pentacyanochromate(II) European Journal of Inorganic Chemistry. 2551-2555. DOI: 10.1002/Ejic.200600137  1
2005 Lautru S, Deeth RJ, Bailey LM, Challis GL. Discovery of a new peptide natural product by Streptomyces coelicolor genome mining. Nature Chemical Biology. 1: 265-269. PMID 16408055 DOI: 10.1038/Nchembio731  1
2005 Wang F, Habtemariam A, Van Der Geer EPL, Fernández R, Melchart M, Deeth RJ, Aird R, Guichard S, Fabbiani FPA, Lozano-Casal P, Oswald IDH, Jodrell DI, Parsons S, Sadler PJ. Controlling ligand substitution reactions of organometallic complexes: Tuning cancer cell cytotoxicity Proceedings of the National Academy of Sciences of the United States of America. 102: 18269-18274. PMID 16352726 DOI: 10.1073/Pnas.0505798102  1
2005 Deeth RJ, Fey N, Williams-Hubbard B. DommiMOE: an implementation of ligand field molecular mechanics in the molecular operating environment. Journal of Computational Chemistry. 26: 123-30. PMID 15584081 DOI: 10.1002/Jcc.20137  1
2005 Deeth RJ, Hearnshaw LJA. Molecular modelling for coordination compounds: Cu(II)-amine complexes Dalton Transactions. 3638-3645. DOI: 10.1039/b507295f  1
2005 Deeth RJ, Fey N, Williams-Hubbard B. DommiMOE: An implementation of ligand field molecular mechanics in the molecular operating environment Journal of Computational Chemistry. 26: 123-130. DOI: 10.1002/jcc.20137  1
2004 Crust EJ, Clarke AJ, Deeth RJ, Morton C, Scott P. Chiral metal architectures in aminopyridinato complexes of zirconium Dalton Transactions. 4050-4058. PMID 15558132 DOI: 10.1039/B413023E  1
2004 Munslow IJ, Wade AR, Deeth RJ, Scott P. Aminooxazolinate; a chiral amidinate analogue. Chemical Communications (Cambridge, England). 2596-7. PMID 15543297 DOI: 10.1039/B409113B  1
2004 Deeth RJ, Fey N. The performance of nonhybrid density functionals for calculating the structures and spin states of Fe(II) and Fe(III) complexes. Journal of Computational Chemistry. 25: 1840-8. PMID 15389750 DOI: 10.1002/Jcc.20101  1
2004 Deeth RJ, Fey N. A molecular mechanics study of copper(II)-catalyzed asymmetric Diels-Alder reactions Organometallics. 23: 1042-1054. DOI: 10.1021/Om0343519  1
2004 Deeth RJ, Smith A, Brown JM. Electronic control of the regiochemistry in palladium-phosphine catalyzed intermolecular heck reactions Journal of the American Chemical Society. 126: 7144-7151. DOI: 10.1021/ja0315098  1
2004 Deeth RJ. Comparison of DFT, AOM, and Ligand Field Approaches Comprehensive Coordination Chemistry Ii. 2: 643-650. DOI: 10.1016/B0-08-043748-6/01239-1  1
2004 Bridgeman AJ, Deeth RJ. CAMMAG Comprehensive Coordination Chemistry Ii. 2: 669-672. DOI: 10.1016/B0-08-043748-6/01109-9  1
2004 Deeth RJ. Ligand Field Theory Comprehensive Coordination Chemistry Ii. 2: 439-442. DOI: 10.1016/B0-08-043748-6/01108-7  1
2004 Deeth RJ, Fey N. The performance of nonhybrid density functionals for calculating the structures and spin States of Fe(II) and Fe(III) complexes Journal of Computational Chemistry. 25: 1840-1848. DOI: 10.1002/jcc.20101  1
2003 Piquemal JP, Williams-Hubbard B, Fey N, Deeth RJ, Gresh N, Giessner-Prettre C. Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. Journal of Computational Chemistry. 24: 1963-70. PMID 14531050 DOI: 10.1002/Jcc.10354  1
2003 Deeth RJ, Bugg TDH. A density functional investigation of the extradiol cleavage mechanism in non-heme iron catechol dioxygenases Journal of Biological Inorganic Chemistry. 8: 409-418. PMID 12761662 DOI: 10.1007/S00775-002-0430-7  1
2003 Deeth RJ, Foulis DL, Williams-Hubbard BJ. Molecular mechanics for multiple spin states of transition metal complexes Journal of the Chemical Society. Dalton Transactions. 3949-3955. DOI: 10.1039/B305868A  1
2003 Deeth RJ. Ligand field and density functional descriptions of the d-states and bonding in transition metal complexes Faraday Discussions. 124: 379-391.  1
2002 Thapper A, Deeth RJ, Nordlander E. A density functional study of oxygen atom transfer reactions between biological oxygen atom donors and molybdenum(IV) bis(dithiolene) complexes. Inorganic Chemistry. 41: 6695-702. PMID 12470064 DOI: 10.1021/Ic020385H  1
2002 Schmiedekamp AM, Dominic Ryan M, Deeth RJ. Six-coordinate Co2+ with H2O and NH3 ligands: Which spin state is more stable? Inorganic Chemistry. 41: 5733-5743. PMID 12401078 DOI: 10.1021/Ic0257930  1
2002 Munslow IJ, Clarke AJ, Deeth RJ, Westmoreland I, Scott P. Efficient predetermination of chirality-at-zirconium Chemical Communications. 8: 1868-1869. PMID 12271649 DOI: 10.1039/B205043A  1
2002 Davies IW, Marcoux JF, Taylor JDO, Dormer PG, Deeth RJ, Marcotte FA, Hughes DL, Reider PJ. An unexpected [1,5]-H shift in the synthesis of nitroanilines Organic Letters. 4: 439-441. PMID 11820899 DOI: 10.1021/Ol017149F  1
2002 Deeth RJ, Foulis DL. Analytical derivatives, π bonding and d-s mixing in the ligand field molecular mechanics methody Physical Chemistry Chemical Physics. 4: 4292-4297. DOI: 10.1039/B203815C  1
2002 Rourke JP, Stringer G, Chow P, Deeth RJ, Yufit DS, Howard JAK, Marder TB. Mechanism of formation of [(PMe3)3Rh(-C≡C-R)2(H)] via C-H oxidative addition: Isomerization, alkyne exchange, and hydride replacement Organometallics. 21: 429-437. DOI: 10.1021/Om010685R  1
2001 Munslow IJ, Gillespie KM, Deeth RJ, Scott P. Bidentate carbenoid ester coordination in ruthenium(II) Schiff-base complexes leading to excellent levels of diastereo- and enantioselectivity in catalytic alkene cyclopropanation. Chemical Communications (Cambridge, England). 1638-9. PMID 12240420 DOI: 10.1039/B104964J  1
2001 Gillespie KM, Crust EJ, Deeth RJ, Scott P. Mechanism of alkene aziridination in the [(biaryldiimine)CuI] catalyst system; precise substrate orientation via two-centre binding Chemical Communications. 785-786. DOI: 10.1039/B101415N  1
2001 Deeth RJ. A combined ligand field and density functional theory study of the structural and spectroscopic properties of [Cu(dien)2]2+ Journal of the Chemical Society, Dalton Transactions. 614-620. DOI: 10.1039/B008720N  1
2001 Davies IW, Wu J, Marcoux JF, Taylor M, Hughes D, Reider PJ, Deeth RJ. Experimental and theoretical studies on the oxidative addition of palladium(0) to β-chlorovinamidinium salts Tetrahedron. 57: 5061-5066. DOI: 10.1016/S0040-4020(01)00350-7  1
2001 Deeth RJ. A density functional study of the structures, vibrations and bond energies of dinitrogen phosphine complexes of the first transition series Journal of Organometallic Chemistry. 635: 165-172. DOI: 10.1016/S0022-328X(01)01076-2  1
2001 Deeth RJ. The ligand field molecular mechanics model and the stereoelectronic effects of d and s electrons Coordination Chemistry Reviews. 212: 11-34. DOI: 10.1016/S0010-8545(00)00354-4  1
2001 Hii KK, Claridge TDW, Brown JM, Smith A, Deeth RJ. The intermolecular asymmetric Heck reaction: Mechanistic and computational studies Helvetica Chimica Acta. 84: 3043-3056. DOI: 10.1002/1522-2675(20011017)84:10<3043::Aid-Hlca3043>3.0.Co;2-V  1
2000 Wendt OF, Deeth RJ, Elding LI. Kinetic and computational study of dissociative substitution and phosphine exchange at tetrahedrally distorted cis-Pt(SiMePh2)2(PMe2Ph)2. Inorganic Chemistry. 39: 5271-6. PMID 11154585 DOI: 10.1021/Ic000492G  1
2000 Cameron TS, Deeth RJ, Dionne I, Du H, Jenkins HD, Krossing I, Passmore J, Roobottom HK. Bonding, structure, and energetics of gaseous E8(2+) and of solid E8(AsF6)2 (E = S, Se). Inorganic Chemistry. 39: 5614-31. PMID 11151362 DOI: 10.1021/Ic990760E  1
2000 Clark AJ, De Campo F, Deeth RJ, Filik RP, Gatard S, Hunt NA, Lastécouères D, Thomas GH, Verlhac JB, Wongtap H. Atom transfer radical cyclisations of activated and unactivated N-allylhaloacetamides and N-homoallylhaloacetamides using chiral and non-chiral copper complexes Journal of the Chemical Society, Perkin Transactions 1. 671-680. DOI: 10.1039/A909666C  1
2000 Cave GWV, Fanizzi FP, Deeth RJ, Errington W, Rourke JP. C-H Activation Induced by Water. Monocyclometalated to Dicyclometalated: C∧N∧C Tridentate Platinum Complexes Organometallics. 19: 1355-1364. DOI: 10.1021/Om9910423  1
2000 Giernoth R, Heinrich H, Adams NJ, Deeth RJ, Bargon J, Brown JM. PHIP detection of a transient rhodium dihydride intermediate in the homogeneous hydrogenation of dehydroamino acids Journal of the American Chemical Society. 122: 12381-12382. DOI: 10.1021/Ja002516O  1
2000 Bendix J, Deeth RJ, Weyhermüller T, Bill E, Wieghardt K. Molecular and electronic structure of nitridocyanometalates of chromium(V) and manganese(V): A combined experimental and DFT study Inorganic Chemistry. 39: 930-938. DOI: 10.1021/ic990971j  1
2000 Gröning O, Sargeson AM, Deeth RJ, Elding LI. Kinetics and mechanism for reversible chloride transfer between mercury(II) and square-planar platinum(II) chloro ammine, aqua, and sulfoxide complexes. Stabilities, spectra, and reactivities of transient metal-metal bonded platinum-mercury adducts Inorganic Chemistry. 39: 4286-4294. DOI: 10.1021/ic000320j  1
1999 Clark AJ, Deeth RJ, Samuel CJ, Wongtap H. Stereoselectivity in amidyl radical cyclisations: Alkyl mode cyclisations Synlett. 444-446. DOI: 10.1055/S-1999-2640  1
1999 Deeth RJ. Saddle distortions of ferryl-porphyrin models for peroxidase compound I: A density functional study Journal of the American Chemical Society. 121: 6074-6075. DOI: 10.1021/Ja983459Q  1
1999 Deeth IW, Deeth RJ, Larsen RD, Reider PJ. A CLFSE/MM study on the role of ligand bite-angle in Cu(II)-catalyzed Diels-Alder reactions Tetrahedron Letters. 40: 1233-1236. DOI: 10.1016/S0040-4039(98)02596-9  1
1999 Thapper A, Deeth RJ, Nordlander E. Computer modeling of the oxygen-atom transfer reaction between hydrogen sulfite and a molybdenum(VI) dioxo complex Inorganic Chemistry. 38: 1015-1018.  1
1998 Willey GR, Woodman TJ, Deeth RJ, Errington W. Tetrahydrofuran (THF) solvates of tin (IV) halides: Crystal structures of trans-SnX 4(THF) 2 where X = Cl, Br. molecular modelling of the cis/trans isomers of SnX 4(THF) 2 Main Group Metal Chemistry. 21: 583-591. DOI: 10.1515/Mgmc.1998.21.10.583  1
1998 Deeth RJ, Smith A, Hii KKM, Brown JM. The Heck olefination reaction; a DFT study of the elimination pathway Tetrahedron Letters. 39: 3229-3232. DOI: 10.1016/S0040-4039(98)00398-0  1
1998 Deeth RJ, Dalton H. Methane activation by methane monooxygenase: Free radicals, Fe-C bonding, substrate dependent pathways and the role of the regulatory protein Journal of Biological Inorganic Chemistry. 3: 302-306. DOI: 10.1007/S007750050236  1
1997 Deeth RJ. Soft cobalt(III) centres: Electronic levelling in [CoX3(AH3)2] (X = Cl, Br or I; a = P, As or Sb) Journal of the Chemical Society - Dalton Transactions. 4203-4207. DOI: 10.1039/A705370C  1
1997 Bray MR, Deeth RJ. Computer modelling of electron paramagnetic resonance-active molybdenum(V) species in xanthine oxidase Journal of the Chemical Society - Dalton Transactions. 4005-4009. DOI: 10.1039/A704458E  1
1997 Bray MR, Deeth RJ. The catalytic activity of xanthine oxidase: Mechanistic insights through computer modelling Journal of the Chemical Society - Dalton Transactions. 1267-1268. DOI: 10.1039/A700601B  1
1997 Deeth RJ, Paget VJ. Molecular mechanics calculations on imine and mixed-ligand systems of CoIII, NiII and CuII Journal of the Chemical Society - Dalton Transactions. 537-546. DOI: 10.1039/A606381K  1
1997 Deeth RJ, Jenkins HDB. A density functional and thermochemical study of M-X bond lengths and energies in [MX6]2- complexes: LDA versus Becke88/Perdew86 gradient-corrected functionals Journal of Physical Chemistry A. 101: 4793-4798. DOI: 10.1021/Jp970374N  1
1997 Bray MR, Deeth RJ, Paget VJ, Sheen PD. The relative performance of the local density approximation and gradient-corrected density functional theory for computing metal-ligand distances in Werner-type and organometallic complexes International Journal of Quantum Chemistry. 61: 85-91. DOI: 10.1002/(Sici)1097-461X(1997)61:1<85::Aid-Qua10>3.0.Co;2-5  1
1996 Bray MR, Deeth RJ. A Density Functional Study of Active Site Models for Xanthine Oxidase. Inorganic Chemistry. 35: 5720-5724. PMID 11666767 DOI: 10.1021/Ic960135Z  1
1996 Carfagna C, Carr N, Deeth RJ, Dossett SJ, Green M, Mahon MF, Vaughan C. Synthesis and reactivity of η2(4e)-alkyne and η2(3e)-vinyl complexes of rhenium Journal of the Chemical Society - Dalton Transactions. 415-430. DOI: 10.1039/Dt9960000415  1
1996 Tinkler S, Deeth RJ, Duncalf DJ, McCamley A. Polymerisation of ethene by the novel titanium complex [Ti(Me3SiNCH2CH2NSiMe3)Cl 2]; a metallocene analogue Chemical Communications. 2623-2624. DOI: 10.1039/Cc9960002623  1
1996 Deeth RJ. Transition state symmetries and theoretical activation enthalpies for chloride exchange at planar [PdCl4]2- Chemical Physics Letters. 261: 45-50. DOI: 10.1016/0009-2614(96)00875-5  1
1996 Deeth RJ, Elding LI. Theoretical Modeling of Water Exchange on [Pd(H2O)4]2+, [Pt(H2O)4]2+, and trans-[PtCl2(H2O)2] Inorganic Chemistry. 35: 5019-5026.  1
1996 Bray MR, Deeth RJ, Paget VJ. Kinetics and mechanism in transition metal chemistry: A computational perspective Progress in Reaction Kinetics. 21: 169-214.  1
1996 Butters C, Carr N, Deeth RJ, Green M, Green SM, Mahon MF. Synthesis and reactivity of η3-γ-lactonyl complexes of molybdenum; crystal structures of [Mo{η3-OC(O)CHCHCH}(CO)2(η-C5Me 5)], [Mo{η2-PhCH2NHCHCH=CH(CO2H)}(CO) 2(η5-C9H7)] Journal of the Chemical Society - Dalton Transactions. 2299-2308.  1
1995 Carfagna C, Deeth RJ, Green M, Mahon MF, McInnes JM, Pellegrini S, Woolhouse CB. Deprotonation of η2(4e)-bonded alkynes as a pathway to σ,η2(3e)-prop-2-ynyl, η5-pentadienyl and η4-trans-1,3-diene substituted molybdenum complexes Journal of the Chemical Society, Dalton Transactions. 3975-3985. DOI: 10.1039/Dt9950003975  1
1995 Deeth RJ. Is the ground state of [RuO4]2- exceptional? Journal of the Chemical Society, Dalton Transactions. 1537-1542. DOI: 10.1039/Dt9950001537  1
1995 Armstrong EM, Collison D, Deeth RJ, Garner CD. Discrete variational Xα studies of the electronic structure of amavadin Journal of the Chemical Society, Dalton Transactions. 191-195. DOI: 10.1039/Dt9950000191  1
1995 Deeth RJ, Langford SA. Metal-dinitrogen σ- and π-bonding roles in [Fe(dmpe)2H(N2)]+, [Fe(depe)2(N2)] and trans-[V(dmpe)2(N2)2]- (dmpe = Me2PCH2CH2PMe2, depe = Et2PCH2CH2PEt2) Journal of the Chemical Society, Dalton Transactions. 1-4. DOI: 10.1039/Dt9950000001  1
1995 Deeth RJ, Dossett SJ, Green M, Mahon MF, Rumble SJ. The formation and structural characterisation of the transoid- η4(5e)-butadienyl ligand; Evidence for a 'bent' rhenium-carbon bond Journal of the Chemical Society, Chemical Communications. 593-595. DOI: 10.1039/C39950000593  1
1995 Burton VJ, Deeth RJ. Molecular modelling for copper(II) centres Journal of the Chemical Society, Chemical Communications. 573-574. DOI: 10.1039/C39950000573  1
1995 Burton VJ, Deeth RJ, Kemp CM, Gilbert PJ. Molecular mechanics for coordination complexes: The impact of adding d-electron stabilization energies Journal of the American Chemical Society. 117: 8407-8415. DOI: 10.1021/Ja00137A014  1
1994 Dibble TS, Francisco JS, Deeth RJ, Hand MR, Williams IH. Complete active space self-consistent field and density functional study of FNO The Journal of Chemical Physics. 100: 459-463. DOI: 10.1063/1.466960  1
1994 Deeth RJ, Sheen PD. Theoretical vibrational energies of [crO4]2-, [mnO4]2- and [feO4]2- Journal of the Chemical Society, Faraday Transactions. 90: 3237-3240. DOI: 10.1039/Ft9949003237  1
1994 Bamber M, Conole GC, Deeth RJ, Froom SFT, Green M. Reactions of co-ordinated ligands. Part 58. The reaction of dimolybdenum μ-σ:η2-(4e)-vinylidene complexes with proton sources and diazomethane; Synthesis and crystal structure of the Mo≡Mo bonded complex [Mo2{μ-σ:η2-CH2C(Ph)CH 2}(CO)3(η-C5H5).. Journal of the Chemical Society, Dalton Transactions. 3569-3579. DOI: 10.1039/Dt9940003569  1
1994 Deeth RJ, Field CN. A computational study of metal-dinitrogen co-ordination Journal of the Chemical Society, Dalton Transactions. 1943-1948. DOI: 10.1039/Dt9940001943  1
1993 Deeth RJ. Density functional study of the tetraoxometallates of CrVI, MnVI and FeVI Journal of the Chemical Society, Faraday Transactions. 89: 3745-3749. DOI: 10.1039/Ft9938903745  1
1993 Deeth RJ. The trans influence in [Rh(Ph3)3Cl]: A density functional theory study Journal of the Chemical Society, Dalton Transactions. 3711-3713. DOI: 10.1039/Dt9930003711  1
1993 Deeth RJ. Impact on ligand-field theory of the real ground state for CuCl2 Journal of the Chemical Society, Dalton Transactions. 1061-1064. DOI: 10.1039/Dt9930001061  1
1993 Deeth RJ. Theoretical molecular structures and vibrational frequencies for the dioxodihalides of chromium(VI) and molybdenum(VI) Journal of Physical Chemistry. 97: 11625-11627. DOI: 10.1021/J100147A011  1
1992 Charton M, Brown KA, Schulz GE, Warshel A, Kraut J, Pombo-Villar E, Fersht AR, Karplus M, Williams IH, Rubinson KA, Eisenberg D, Buckingham AD, Hillier IH, Smart O, Deeth RJ, et al. General discussion Faraday Discussions. 93: 281-297. DOI: 10.1039/FD9929300281  1
1992 Benyunes SA, Deeth RJ, Fries A, Green M, McPartlin M, Nation CBM. Reactions of co-ordinated ligands. Part 54. Synthesis of (1,2,3-η)-trans-butadienyl complexes by deprotonation or desilylation of cationic molybdenum 1,3-diene complexes; formation of η4-vinylketene complexes and crystal structures of [Mo{(1,2,3-η)-trans-CH2CHC=CH2}(CO) 2(η-C5Me5)].. Journal of the Chemical Society, Dalton Transactions. 3453-3465. DOI: 10.1039/Dt9920003453  1
1992 Stratemeier H, Hitchman MA, Deeth RJ, Hoppe R. Electronic and electron paramagnetic resonance spectra and metal-ligand bonding of VF4 Journal of the Chemical Society, Dalton Transactions. 3419-3421. DOI: 10.1039/Dt9920003419  1
1992 Deeth RJ, Kemp CM. d-d spectral assignments in tetragonal nickel(II) complexes Journal of the Chemical Society, Dalton Transactions. 2013-2017. DOI: 10.1039/Dt9920002013  1
1992 Deeth RJ, Molloy KC, Mahon MF, Whittaker S. Organotin mediated cycloaddition reactions: a re-investigation of the reaction between organotin azides and isothiocyanates Journal of Organometallic Chemistry. 430: 25-35. DOI: 10.1016/0022-328X(92)80092-C  1
1991 Deeth RJ. Local density discrete variational Xα calculations on transition-metal oxycation complexes: d-d and charge-transfer spectra of molybdenyl species Journal of the Chemical Society, Dalton Transactions. 1895-1900. DOI: 10.1039/Dt9910001895  1
1991 Deeth RJ. Electronic structures and d - d spectra of vanadium(IV) and VO2+ complexes: Discrete variational Xα calculations Journal of the Chemical Society, Dalton Transactions. 1467-1477. DOI: 10.1039/Dt9910001467  1
1991 Brisdon BJ, Deeth RJ, Hodson AGW, Kemp CM, Mahon MF, Molloy KC. Synthetic and molecular orbital study of η3(3e)-butadienyl complexes of molybdenum Organometallics. 10: 1107-1115.  1
1990 Chandler GS, Deeth RJ, Figgis BN, Phillips RA. Theoretical versus experimental charge and spin-density distributions in trans-[Ni(NH3)4(NO2)2] Journal of the Chemical Society, Dalton Transactions. 1417-1427. DOI: 10.1039/Dt9900001417  1
1990 Deeth RJ. Theoretical support for the latest assignment of the electronic spectrum of [crOCl4]- Journal of the Chemical Society, Dalton Transactions. 365-368. DOI: 10.1039/Dt9900000365  1
1990 Deeth RJ. Discrete variational Xα calculations of the spectra of chlorocuprate(II) complexes: A detailed comparison with experiment and the cellular ligand field model Journal of the Chemical Society, Dalton Transactions. 355-363. DOI: 10.1039/Dt9900000355  1
1988 Deeth RJ, Figgis BN, Bruce Forsyth J, Kucharski ES, Reynolds PA. Structures of (ND4)2V(S04)26D20 and (ND4)2V045Zn055(SO4)26D2O at 5.8 K by neutron diffraction Australian Journal of Chemistry. 41: 1289-1294. DOI: 10.1071/Ch9881289  1
1988 Deeth RJ, Figgis BN, Ogden MI. Spin densities and covalency in transition-metal complexes: A comparison of discrete variational Xα calculations with polarised neutron diffraction data Chemical Physics. 121: 115-130. DOI: 10.1016/0301-0104(88)87010-1  1
1987 Deeth RJ, Gerloch M. Ligand fields from misdirected valency. 3. Ligand hybridization in tetragonal-octahedral nickel(II) thiocyanates Inorganic Chemistry. 26: 2582-2585. DOI: 10.1021/Ic00263A006  1
1987 Deeth RJ, Duer MJ, Gerloch M. Ligand fields from misdirected valency. 2. Bent bonding in copper(II) acetylacetonates Inorganic Chemistry. 26: 2578-2582. DOI: 10.1021/Ic00263A005  1
1987 Deeth RJ, Duer MJ, Gerloch M. Ligand fields from misdirected valency. 1. Lone-pair contributions in planar cobalt(II) Schiff-base complexes Inorganic Chemistry. 26: 2573-2578. DOI: 10.1021/Ic00263A004  1
1986 Deeth RJ, Gerloch M. A cellular ligand-field study of the CuCl4 2- ion in Cs2[CuCl4] Journal of the Chemical Society, Dalton Transactions. 1531-1534. DOI: 10.1039/Dt9860001531  1
1986 Deeth RJ, Hitchman MA. Factors influencing Jahn-Teller distortions in six-coordinate copper(II) and low-spin nickel(II) complexes Inorganic Chemistry. 25: 1225-1233. DOI: 10.1021/Ic00228A031  1
1985 Deeth RJ, Gerloch M. Redirected ligand-field analysis. 3. A basis for parameter transferability and noncylindrical π bonding in chlorocuprates Inorganic Chemistry. 24: 1754-1758. DOI: 10.1021/Ic00206A008  1
1985 Deeth RJ, Gerloch M. Ligand-field parameters and the stereochemical activity of d shells in trigonal-bipyramidal complexes of the first transition series Inorganic Chemistry. 24: 4490-4493.  1
1984 Deeth RJ, Gerloch M. Redirected ligand-field analysis. 2. Asymmetric chelation in trigonal-bipyramidal copper(II) complexes Inorganic Chemistry. 23: 3853-3861. DOI: 10.1021/Ic00192A006  1
1984 Deeth RJ, Gerloch M. Redirected ligand-field analysis. 1. Ligand fields of coordination voids and "semicoordination" in copper(II) complexes Inorganic Chemistry. 23: 3846-3853. DOI: 10.1002/Chin.198510010  1
1984 Deeth RJ, Hitchman MA, Lehmann G, Sachs H. EPR and optical spectra of CuCl4 2- doped into single crystals of several zinc(II) host lattices Inorganic Chemistry. 23: 1310-1320.  1
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