Chemistry

Chemistry

Masters Group Publications
Sarah Masters (née Hinchley)

S. L. Masters, G. V. Girichev and S. A. Shylkov
The re-determination of the molecular structure of antimony (III) oxide using very-high-temperature gas electron diffraction (VHT-GED), Dalton Trans., 2013, 42(10), 3581.
DOI:10.1039/C2DT32790B

S. J. Atkinson, H. E. Robertson, M. Hölbling, W.-W. du Mont, C. Mitrofan, K. Hassler and S. L. Masters
Do halogen and methyl substituents have electronic effects on the structures of simple disilanes? An experimental and theoretical study of the molecular structures of the series X3SiSiMe3 (X = H, F, Cl and Br), Struct. Chem., 2013, 
DOI: 10.1007/s11224-013-0213-5

S. L. Masters, S. J. Atkinson, M. Hölbling and K. Hassler
Gas-phase molecular structure of 1,1,1,2-tetrabromo-2,2-dimethyldisilane: theoretical and experimental investigation of a super-halogenated disilane and computational investigation of the F, Cl and I analogues, Struct. Chem., 2012, 
DOI: 10.1007/s11224-012 -0152-6

R. McLellan, N. M. Boag, K. Dodds, D. Ellis, S. A. Macgregor, D. McKay, S. L. Masters, R. Noble-Eddy, N. P. Platt, D. W. H. Rankin, H. E. Robertson, G. M. Rosair and A. J. Welch.
New chemistry of 1,2-closo-P2B10H10 and 1,2-closo-As2B10H10; in silico and gas electron diffraction structures, and new metalladiphospha- and metalladiarsaboranes, Dalton Trans., 2011, 40, 7181
DOI: 10.1039/C1DT10540J

S. L. Masters, I. D. Mackie, D. A. Wann, H. E. Robertson, D. W. H. Rankin and S. Parsons
Unusual asymmetry in halobenzenes, a solid-state, gas-phase and theoretical investigation, Struct. Chem., 2011, 22, 279.
DOI 10.1007/s11224-010-9700-0

D. A. Wann, S. L. Masters, H. E. Robertson,M. Green,R. J. Kilby, C. A. Russell, C. Jones and D. W. H. Rankin
Multiple bonding versus cage formation in organophosphorus compounds: the gas-phase structures of tricyclo-P3(CBut)2Cl and P≡C-But determined by electron diffraction and computational methods, Dalton Trans., 2011, 40, 5611
DOI: 10.1039/c1dt10041f

G. R. Kafka, S. L. Masters, D. A. Wann, H. E. Robertson and D. W. H. Rankin
Low symmetry in molecules with heavy peripheral atoms. The gas-phase structure of perfluoro(methylcyclohexane), C6F11CF3, J. Phys. Chem. A, 2010, 114(41), 11022.
DOI:10.1021/jp1077517

D. W. H Rankin, D. B.Cordes, K. Batz, P. D. Lickiss, N. M. Boag, A. D. Redhouse and S. M. Whittaker
The gas-phase structure and some reactions of the bulky primary silane (Me3Si)3CSiH3 and the solid-state structure of the bulky dialkyl disilane [(Me3Si)3CSiH2]2, Dalton Trans., 2010, 39(39), 9353.
DOI:10.1039/C0DT00100G, Paper

R. Noble-Eddy, S. L. Masters, D. W. H. Rankin, H. E. Robertson and J.-C. Guillemin
Molecular structures of vinylarsine, vinyldichloroarsine and arsine studied by gas-phase electron diffraction and quantum chemical calculations, J. Mol. Struct.,2010, 978(1-3), 26.
DOI:10.1016/j.molstruc.2009.10.044

A. V. Zakharov, S. L. Masters, D. A. Wann, S. A. Shlykov, G. V. Girichev, S. Arrowsmith, D. B. Cordes, P. D. Lickiss and A. J. P. White
The gas-phase structure of octaphenyloctasilsesquioxane (Si8O12Ph8) and the crystal structures of Si8O12(p-tolyl)8 and Si8O12(p-ClCH2C6H4)8., Dalton Trans., 2010, 39(30), 6960. Dalton Transactions Front Cover
DOI: 10.1039/C000664E, Paper

H. Choujaa, S. D. Cosham, A. L. Johnson, G. R. Kafka, M. F. Mahon, S. L. Masters, K. C. Molloy, D. W. H. Rankin, H. E. Robertson and D. A. Wann
Structural tungsten-imido chemistry: the gas-phase structure of W(NBut)2(NHBut)2 and the solid-state structures of novel heterobimetallic W/N/M (M = Rh, Pd, Zn) species.
Inorg. Chem., 2009, 48(5), 2289.
DOI:10.1021/ic8021134

M. L. Roldán, S. A. Brandán, S. L. Masters (née Hinchley), D. A. Wann, H. E. Robertson, D. W. H. Rankin and A. Ben Altabef.
Combined experimental studies and theoretical calculations to yield the complete molecular structure and vibrational spectra of (CH3)3GeH. J. Phys. Chem. A, 2009, 113, 5195.
http://pubs.acs.org/doi/full/10.1021/jp810988s

R. Noble-Eddy, S. L. Masters (née Hinchley), D. W. H. Rankin, D. A. Wann, H. E. Robertson, B. Khater and J.-C. Guillemin.
Primary phosphines studied by gas-phase electron diffraction and quantum chemical calculations. Are they different from amines? Inorg. Chem., 2009, 48 8603-8612.
DOI:10.1021/ic901018s

R. Noble-Eddy, S. L. Masters (née Hinchley), D. W. H. Rankin, D. A. Wann, B. Khater and J.-C. Guillemin More user-friendly phosphines? Molecular structure of methylphosphine and its adduct with borane, studied by gas-phase electron diffraction and quantum chemical calculations. Dalton Trans., 2008, 5041.
DOI: 10.1039/b804780d

D. A. Wann, I. Gronde, T. Foerster, S. A. Hayes, S. L. Masters, H. E. Robertson, N. W. Mitzel and D. W. H. Rankin
Highly asymmetric coordination of trimethylsilyl groups to tetrazole and triazole rings: an experimental and computational study in gaseous and crystalline phases.Dalton Trans., 2008, 3817
DOI: 10.1039/b803091j

M. Hölbling, S. L. Masters (née Hinchley), M. Flock, J. Baumgartner, K. Hassler, H. E. Robertson and D. A. Wann
Molecular structures of the digermanes Me3GeGeMe3, ClMe2GeGeMe2Cl and HMe2GeGeMe2H: an ab initio study combined with a Raman spectroscopic and GED investigation. Inorg. Chem., 2008, 47(8), 3023.
DOI:10.1021/ic7018764

D. A. Wann, S. L. Hinchley, H. E. Robertson, M. D. Francis, J. F. Nixon and D. W. H. Rankin.
The molecular structure of [In(P3C2But2)] using gas-phase electron diffraction and ab initio and DFT calculations. J. Organomet. Chem., 2007, 692, 1161-1167.
DOI:10.1016/j.jorganchem.2006.11.025

S. L. Hinchley, L. J. McLachlan, H. E. Robertson, D. W. H. Rankin, E. Seppälä and W.-W. du Mont.
Steric and electronic effects on Si-Ge bond lengths: An experimental and theoretical structural study of Me2Ge(SiCl3)2 and Me3GeSiCl3. Inorg. Chim. Acta, 2007, 390, 1323-1331.
DOI:10.1016/j.ica.2006.02.007

S. L. Masters (née Hinchley), D. A. Grassie, H. E. Robertson, M. Hölbling and K. Hassler.
Supersilyl radicals from the dissociation of superdisilane observed by gas electron diffraction. Chem. Commun., 2007, 2618.
DOI: 10.1039/b702599h

G. R. Kafka, S. L. Masters and D. W. H. Rankin.
Structure Enhancement Methodology Using Theory and Experiment: Gas-Phase Molecular Structures Using a Dynamic Interaction between Electron Diffraction, Molecular Mechanics, and Ab Initio Data. J. Phys. Chem. A, 2007, 111, 5913-5920.
DOI: 10.1021/jp072614x

M. L. Roldán, S. A. Brandán, S. L. Masters, D. A. Wann, H. E. Robertson, D. W. H. Rankin and A. Ben Altabef.
Molecular Structure and Vibrational Spectra of Iodotrimethylgermane (GeIMe3) by Theory and Experiment. J. Phys. Chem. A, 2007, 111, 7200-7210.
DOI: 10.1021/jp072111r

D. A. Wann, S. L. Masters, H. E. Robertson and D. W. H. Rankin.
Additivity of Ring Distortions in Halogen-Substituted Aromatics: a Gas-Phase Electron Diffraction and Computational Study. J. Phys. Chem. A, 2007, 111, 7882-7887.
DOI: 10.1021/jp073581o

D. A. Wann, S. L. Hinchley, H. E. Robertson, N. A. A. Al-Jabar, A. G. Massey and D. W. H. Rankin.
Molecular structures of the 1,6-disubstituted triptycenes Sb2(C6F4)3 and Bi2(C6F4)3 using gas-phase electron diffraction and ab initio and DFT calculations. Dalton Trans., 2006, 1654-1659.
DOI: 10.1039/B514063C, Paper

M. Montejo, S. L. Hinchley, A. Ben Altabef, H. E. Robertson, F. Partal Ureña, D. W. H. Rankin and J. J. López González.
An experimental and theoretical study of the molecular structure and vibrational spectra of iodotrimethylsilane (SiIMe3). Phys. Chem. Chem. Phys., 2006, 8, 477-485.
DOI: 10.1039/B510827F, Paper

J. C. Mareque Rivas, S. L. Hinchley, L Matteau and S. Parsons.
The strength of hydrogen bonding to metal-bound ligands can contribute to changes in the redox behaviour of metal centres. Dalton Trans., 2006, 2316-2322.
DOI: 10.1039/B516234C, Paper

J. E. Davidson, S. L. Hinchley, S. G. Harris, A. Parkin, S. Parsons and P. A. Tasker.
Molecular dynamics simulations to aid the rational design of organic friction modifiers. J. Mol. Graphics Modell., Article available on the web.
DOI: 10.1016/j.jmgm.2006.03.006 

S. L. Hinchley, D. A. Wann and D. W. H. Rankin.
Structure by Theory and Experiment: One Nationality, Two Languages. Int. J. Quantum Chem., 2005, 101, 878-884.
DOI: 10.1002/qua.20349

P. L. Timms, N. C. Norman, J. A. J. Pardoe, I. D. Mackie, S. L. Hinchley, S. Parsons and D. W. H. Rankin.
The Structures of Higher Boron Halides B8X12(X = F, Cl, Br and I) by Gas-Phase Electron Diffraction and Ab Initio Calculations. Dalton Trans., 2005, 607-616.
DOI: 10.1039/B416077K, Paper

A. R. Turner, F. Blockhuys, C. Van Alsenoy, H. E. Robertson, S. L. Hinchley, A. V. Zibarev, A. Yu. Makarov and D. W. H. Rankin.
Causes of Nonplanarity in Fluorinated 1,3λ4δ2,2,4-Benzodithiadiazines: Gas-Phase Electron Diffraction, Ab initio and DFT Structures. Eur. J. Inorg. Chem., 2005, 572-581.
DOI: 10.1002/ejic.200400601

L. J. McLachlan, S. L. Hinchley, H. E. Robertson, D. W. H. Rankin and N. W. Mitzel.
Steric and Electronic Effects on the Conformations of n-Butane Derivatives with Trichlorosilyl, Silyl and Trichloromethyl Groups. Spectrochim. Acta, Part A, 2005, 61, 1411-1417.
DOI:10.1016/j.saa.2004.10.021

D. A. Wann, S. L. Hinchley, K. B. Borisenko, H. E. Robertson, M. D. Francis, J. F. Nixon and D. W. H. Rankin.
The Molecular Structure of [Sn(P2C2But2)] using Gas-phase Electron Diffraction and DFT Calculations.
Dalton Trans., 2005, 1972-1978.
DOI: 10.1039/B418171A, Paper

D. A. Wann, S. L. Hinchley and D. W. H. Rankin.
Gas-phase Structures of Aminodifluorophosphines Determined Using Electron Diffraction Data and Computational Techniques. Dalton Trans., 2005, 2572-2578.
DOI: 10.1039/B418237E, Paper

H. Fleischer, D. A. Wann, S. L. Hinchley, K. B. Borisenko, J. R. Lewis, R. J. Mawhorter and D. W. H. Rankin
Molecular Structures of Se(SCH3)2 and Te(SCH3)2 using Gas-phase Electron Diffraction and Ab initio and DFT Geometry Optimisations. Dalton Trans., 2005, 3221-3228.
DOI: 10.1039/B505287B, Paper

K. B. Borisenko, S. L Hinchley and D. W. H. Rankin.
Easily Broken Strong Bonds: A New Law of Thermodynamics? Modern Aspects of Main Group Chemistry (Ed. M. Lattman and R. A. Kemp), ACS Symposium Series, 2005, 917, 94-107.
DOI: 10.1021/bk-2005-0917.ch007

N. V. Belova, G. V. Girichev, S. L. Hinchley, N. P. Kuzmina, D. W. H. Rankin and I. G. Zaitzeva.
The molecular structure of Sc(hfa)3 (hfa=1,1,1,5,5,5-hexafluoropentane-2,4-dionato) studied by gas electron diffraction and ab initio and DFT calculations. J. Mol. Struct., 2005, 779, 23-29.
DOI:10.1016/j.molstruc.2005.07.017 

S. L. Hinchley, H. E. Robertson, L. J. McLachlan, C. A. Morrison, D. W. H. Rankin, S. J. Simpson and E. W. Thomas.
Conformational Analysis with Both Experimental and Computational Data for Both Gaseous and Crystalline Phases: Unexpected Interactions in N-Methyldichloroacetamide. J. Phys. Chem. A, 2004, 108, 185-193.
DOI: 10.1021/jp036478h

S. L. Hinchley, M. F. Haddow and D. W. H. Rankin
Dynamic interaction of theory and experiment: total determination of the gas-phase molecular structure of tri-tert-butylphosphine oxide (OPBut3). Dalton Trans., 2004, 384.
DOI: 10.1039/B313451B, Paper

S. L. Hinchley, H. E. Robertson, A. Parkin, D. W. H. Rankin, G. Tekautz and K. Hassler.
Molecular Structure of 1,1,2,2-Tetra-tert-butyldisilane: Unusual Structural Motifs in Sterically Crowded Disilanes. Dalton Trans., 2004, 759-766.
DOI: 10.1039/B316701A, Paper

N. V. Belova, G. V. Girichev, S. L. Hinchley, N. P. Kuzmina, D. W. H. Rankin and I. G. Zaitzeva.
Molecular Structure of Tris(dipivaloylmethanato)lutetium(III) Studied by Gas Electron Diffraction and Ab Initio and DFT Calculations. Dalton Trans., 2004, 1715-1718.
DOI: 10.1039/B401360C, Paper

K. Vojinović, L. J. McLachlan, S. L. Hinchley, D. W. H. Rankin and N. W. Mitzel.
Strong Intramolecular Secondary Si...N Bonds in Trifluorosilylhydrazines. Chem. Eur. J., 2004, 10, 3033-3042.
DOI: 10.1002/chem.200400069

S. L. Hinchley, M. F. Haddow and D. W. H. Rankin.
Dramatic Structural Effects of a Single Hydrogen Atom in HNPBut3. Inorg. Chem., 2004, 43, 5522-5528. DOI: 10.1021/ic049467r

S. L. Hinchley, H. E. Robertson, K. B. Borisenko, A. R. Turner, B. F. Johnston, D. W. H. Rankin, M. Ahmadian, J. N. Jones and A. H. Cowley.
The Molecular Structure of Tetra-tert-butyldiphosphine: An Extremely Distorted, Sterically Crowded Molecule. Dalton Trans., 2004, 2469-2476.
DOI: 10.1039/B407908F, Paper

T. N. Pham, S. L. Hinchley, D. W. H. Rankin, T. Liptaj and D. Uhrín.
Determination of Sugar Structures in Solution from Residual Dipolar Coupling Constants: Methodology and Application to Methyl β- D-Xylopyranoside. J. Am. Chem. Soc., 2004, 126, 13100-13110. DOI:10.1021/ja047242+

L. J. McLachlan, S. L. Hinchley, D. W. H. Rankin, C. A. Morrison, H. E. Robertson, N. W. Mitzel, C. Rüdinger and H. Schmidbaur.
Highly Asymmetric Coordination in Alkenes: Gas-Phase Structures of Trans-1,2-Dichloro-1,2-disilylethene and 1-Bromo-1-silylethene. Inorg. Chem., 2003, 42, 6539-6544.
DOI: 10.1021/IC034596d

S. L. Hinchley, H. E. Robertson, D. W. H. Rankin and W.-W. du Mont.
A Study of the Asymmetry of Ligands in Bis(trichlorosilyl)tert-butylphosphine, PBut(SiCl3)2: Molecular Structure by Gas-Phase Electron Diffraction and ab Initio Calculations. J. Chem. Soc., Dalton Trans., 2002, 3787-3794.
DOI: 10.1039/B204823J, Paper

I. D. Mackie, S. L. Hinchley, H. E. Robertson, D. W. H. Rankin, J. A. J. Pardoe, P. L. Timms.
The Structures of Borane Carbonyl Compounds B4X6CO (X = F, Cl, Br and I) by Gas-Phase Electron Diffraction and ab Initio Calculations. J. Chem. Soc., Dalton Trans. 2002, 4162-4167.
DOI: 10.1039/B207192D, Paper

S. L. Hinchley, P. Trickey, H. E. Robertson, B. A. Smart, D. W. H. Rankin, D. Leusser, B. Walfort, D. Stalke, M. Bühl and S. J. Obrey.
Bis(tert-butyl)sulfurdiimide, S(NBut)2, and tris(tert-butyl)sulfurtriimide, S(NBut)3: Structures by Gas Electron Diffraction, X-ray Crystallography and ab Initio Calculations. J. Chem. Soc., Dalton Trans., 2002, 4607-4616.
DOI: 10.1039/B207193B, Paper

N. W. Mitzel, U. Losehand, S. L. Hinchley and D. W. H. Rankin.
Synthesis, Decomposition, and Structural Studies in the Gas Phase and Solid State of N,N-Dimethylaminoxygermane. Inorg. Chem., 2001, 40, 661-666.
DOI: 10.1021/ic0007409

F. Blockhuys, S. L. Hinchley, A. Yu. Marakov, Yu. V. Gatilov, A. V. Zibarev, J. D. Woollins and D. W. H. Rankin.
Planar 1,3λ4δ2,2,4-Benzodithiadiazine and Its Nonplanar 5,6,7,8-Tetrafluoro Derivative: Gas-Phase Structures Studied by Electron Diffraction and ab Initio Calculations. Chem. Eur. J., 2001, 7, 3592-3602. DOI: 10.1002/1521-3765(20010817)

F. Blockhuys, S. L. Hinchley, H. E. Robertson, A. J. Blake, H. McNab, X. L. M. Despinoy, S. G. Harris and D. W. H. Rankin.
Pyrrolizin-3-one and its 1,2-dihydro Derivative: Structures of the Free Molecules Determined by Electron Diffraction and ab Initio Calculations and in the Crystal by X-ray Diffraction. J. Chem. Soc., Perkin Trans. 2, 2001, 2195-2201.
DOI: 10.1039/B102475M, Paper

S. L. Hinchley, B. A. Smart, C. A. Morrison, H. E. Robertson, D. W. H. Rankin, R. A. Coxall, S. Parsons, R. Zink, H. Siegl, K. Hassler and R. J. Mawhorter.
Molecular Structure of ButCl2SiSiCl2But in the Gas Phase by Electron Diffraction and ab Initio Calculations. Molecular Structures of the Compounds ButX2SiSiX2But (X = Cl, Br or I) by Vibrational Spectroscopy, X-ray Crystallography and ab Initio Calculations. J. Chem. Soc., Dalton Trans., 2001, 2916-2925.
DOI: 10.1039/B103315H, Paper

S. L. Hinchley, C. A. Morrison, D. W. H. Rankin, C. L. B. Macdonald, R. J. Wiacek, A. Voigt, A. H. Cowley, M. F. Lappert, G. Gundersen, J. A. C. Clyburne, P. P. Power
Spontaneous Generation of Stable Pnictinyl Radicals from "Jack-in-the-Box" Dipnictines: A Solid-State, Gas-Phase, and Theoretical Investigation of the Origins of Steric Stabilization. J. Am. Chem. Soc., 2001, 123, 9045.
DOI: 10.1021/ja010615b

S. L. Hinchley, C. A. Morrison, D. W. H. Rankin, C. L. B. Macdonald, R. J. Wiacek, A. H. Cowley, M. F. Lappert, G. Gundersen, J. A. C. Clyburne and P. P. Power.
Persistent Phosphinyl Radicals from a Bulky Diphosphine: An Example of a Molecular Jack-in-the-Box. Chem. Commun., 2000, 2045-2046.
DOI: 10.1039/B004889P, Communication

S. L. Hinchley, B. A. Smart, C. A. Morrison, H. E. Robertson, D. W. H. Rankin, R. Zink and K. Hassler.
1,1,2-Tri-tert-butyldisilane, But2HSiSiH2But: Vibrational Spectra and Molecular Structure in the Gas Phase by Electron Diffraction and ab Initio Calculations. J. Chem. Soc., Dalton Trans., 1999, 2303-2310.
DOI: 10.1039/A902342I, Paper