List of works - Derek A. Wann

A conformational and vibrational study of CF(3)COSCH(2)CH(3).

scientific article published in December 2009

A theoretical investigation of internal conversion in 1,2-dithiane using non-adiabatic multiconfigurational molecular dynamics.

scientific article published in October 2016

Accurate Gas-Phase Experimental Structures of Octasilsesquioxanes (Si8O12X8; X = H, Me)

article

Accurate structures from combined gas electron diffraction and liquid crystal NMR data; the importance of anisotropy of indirect couplings for 1,4-difluorobenzene

scientific article published in February 2008

Additivity of Ring Distortions in Halogen-Substituted Aromatics: a Gas-Phase Electron Diffraction and Computational Study

scientific article published on 21 July 2007

Additivity of ring geometry distortion effects in unsaturated five-membered heterocyclic rings

Anisotropy of indirect couplings and accurate molecular structures of 1,2- and 1,3-difluorobenzenes by combined analysis of gas electron diffraction, rotational spectroscopy and liquid crystal NMR data

Cold ablation driven by localized forces in alkali halides

scientific article

Combined Experimental Studies and Theoretical Calculations To Yield the Complete Molecular Structure and Vibrational Spectra of (CH3)3GeH

scientific article published on 01 April 2009

Conformational landscape of small organosilicon compounds from the combined use of gas electron diffraction, IR and Raman spectroscopies and quantum chemical calculations: diethyldichlorosilane

Conformations, Structures, and Vibrational Spectra of Triethylchloro- and Triethylbromosilane Using Theoretical Methods, Gas Phase Electron Diffraction, and IR and Raman Spectroscopy

scientific article published on 28 March 2007

Dimethylalkoxygallane incorporating a donor-functionalised alkoxide: the monomeric gas-phase structure

scientific article published on 30 October 2008

Dimethylalkoxygallanes: Monomeric versus Dimeric Gas-Phase Structures

scientific article published on 14 February 2012

Direct Experimental Observation of in situ Dehydrogenation of an Amine-Borane System Using Gas Electron Diffraction

scientific article published on 31 July 2019

Does 2-methylacetophenone comply with steric inhibition of resonance? A direct experimental proof of its nonplanar conformation from a joint ab initio/electron diffraction analysis

scientific article published on August 2010

Equilibrium gas-phase structures of sodium fluoride, bromide, and iodide monomers and dimers.

scientific article

Experimental and theoretical structure and vibrational analysis of ethyl trifluoroacetate, CF3CO2CH2CH3

Experimental and theoretical studies of the vibrations and structure of 2,2,2-trifluoroethyl trifluoroacetate, CF3CO2CH2CF3

Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions

article

Experimental equilibrium structures: application of molecular dynamics simulations to vibrational corrections for gas electron diffraction

scientific article published on 31 July 2009

Extremely narrow SiON angles in siloxy-substituted nitrogen-containing rings: a computational investigation

scientific article

Gas-Phase Structure and Vibrational Properties of Trifluoromethyl Trifluoromethanesulfonate, CF3SO2OCF3

Gas-Phase Structure, Rotational Barrier, and Vibrational Properties of Methyl Methanethiosulfonate, CH3SO2SCH3: An Experimental and Computational Study

scientific article published on 31 August 2007

Gas-phase structure and new vibrational study of methyl trifluoroacetate (CF3C(O)OCH3)

Gas-phase structure, rotational barrier and vibrational properties of trimethylsilyl trifluoroacetate CF3C(O)OSi(CH3)3: An experimental and computational study

Gas-phase structures of 1-adamantylphosphines, PH n (1-Ad)3−n (n = 1–3)

Gas-phase structures of aminodifluorophosphines determined using electron diffraction data and computational techniques

scientific article

Gas-phase structures of dithietane derivatives, including an electron diffraction study of 1,3-dithietane 1,1,3,3-tetraoxide

Gas-phase structures of sterically crowded disilanes studied by electron diffraction and quantum chemical methods: 1,1,2,2-tetrakis(trimethylsilyl)disilane and 1,1,2,2-tetrakis(trimethylsilyl)dimethyldisilane

scientific article published on 30 May 2014

Highly asymmetric coordination of trimethylsilyl groups to tetrazole and triazole rings: an experimental and computational study in gaseous and crystalline phases

scientific article published on 16 June 2008

Icosahedral Carbaboranes with Peripheral Hydrogen-Chalcogenide Groups: Structures from Gas Electron Diffraction and Chemical Shielding in Solution

scientific article published on 16 January 2019

Investigation of the gas-phase structure and rotational barrier of trimethylsilyl trifluoromethanesulfonate and comparison with covalent sulfonates

Low symmetry in molecules with heavy peripheral atoms. The gas-phase structure of perfluoro(methylcyclohexane), C6F11CF3.

scientific article published on October 2010

Molecular Structures of the Digermanes Me2XGeGeXMe2(X = Me, Cl, and H): An Ab Initio Study Combined with Experimental Investigation by Raman Spectroscopy and Gas Electron Diffraction

scientific article published on 18 March 2008

Molecular Structures ofArachno-Heteroboranes with Decaborane Frameworks: TwoCs-symmetrical Azacarba- and Carbathiaboranes

scientific article published on 01 October 2006

Molecular structure and vibrational spectra of iodotrimethylgermane (GeIMe3) by theory and experiment

scientific article published on 12 July 2007

Molecular structures of M(Bu(t))3 (M = Al, Ga, In) using gas-phase electron diffraction and ab initio calculations: experimental and computational evidence for charge-transfer processes leading to photodissociation

scientific article published in January 2008

Molecular structures of Se(SCH3)2 and Te(SCH3)2 using gas-phase electron diffraction and ab initio and DFT geometry optimisations

scientific article published on 24 August 2005

Molecular structures of arachno-decaborane derivatives 6,9-X2B8H10 (X = CH2, NH, Se) including a gas-phase electron-diffraction study of 6,9-C2B8H14.

scientific article published in July 2006

Molecular structures of free quinuclidine and its adducts with metal trihydrides, MH3 (M = B, Al or Ga), studied by gas-phase electron diffraction, X-ray diffraction and quantum chemical calculations

scientific article published on 21 March 2007

Molecular structures of the 1,6-disubstituted triptycenes Sb2(C6F4)3and Bi2(C6F4)3using gas-phase electron diffraction and ab initio and DFT calculations

scientific article published on 12 December 2005

More user-friendly phosphines? Molecular structure of methylphosphine and its adduct with borane, studied by gas-phase electron diffraction and quantum chemical calculations

scientific article

Multiple bonding versus cage formation in organophosphorus compounds: the gas-phase structures of tricyclo-P3(CBu(t))2Cl and P≡C-Bu(t) determined by electron diffraction and computational methods

scientific article published on 11 April 2011

Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone

article

Primary phosphines studied by gas-phase electron diffraction and quantum chemical calculations. Are they different from amines?

scientific article published in September 2009

Structural Tungsten-Imido Chemistry: The Gas-Phase Structure of W(NBut)2(NHBut)2and the Solid-State Structures of Novel Heterobimetallic W/N/M (M = Rh, Pd, Zn) Species

scientific article published on 01 March 2009

Structure by theory and experiment: One nationality, two languages

Structure of 4-(Dimethylamino)benzonitrile Using Gas Electron Diffraction: A New Lease of Life for the Only Gas Electron Diffractometer in the U.K. .

scientific article published on 14 June 2018

Structures and aggregation of the methylamine-borane molecules, Me(n)H(3-n)N.BH(3) (n = 1-3), studied by X-ray diffraction, gas-phase electron diffraction, and quantum chemical calculations

scientific article published in February 2009

Structures of Tetrasilylmethane Derivatives (XMe2Si)2C(SiMe3)2 (X = H, Cl, Br) in the Gas Phase, and their Dynamic Structures in Solution

scientific article published on 20 January 2015

Structures of, and related consequences of deprotonation on, two C(s)-symmetric arachno nine-vertex heteroboranes, 4,6-X2B7H9 (X = CH2; S) studied by gas electron diffraction/quantum chemical calculations and GIAO/NMR.

scientific article published on 29 March 2013

The Phonon Spectrum of Phase-I Ammonia: Reassignment of Lattice Mode Symmetries from Combined Molecular and Lattice Dynamics Calculations

article

The digallane molecule, Ga2H6: experimental update giving an improved structure and estimate of the enthalpy change for the reaction Ga2H6(g) --> 2GaH3(g).

scientific article published on 23 April 2010

The gas-phase equilibrium structures of Si8O12(OSiMe3)8 and Si8O12(CHCH2)8.

scientific article published on 8 March 2011

The gas-phase structure of 1-selena-closo-dodecaborane(11), 1-SeB11H11, determined by the concerted use of electron diffraction and computational methods

scientific article published on 01 January 2008

The gas-phase structure of octaphenyloctasilsesquioxane Si8O12Ph8 and the crystal structures of Si8O12(p-tolyl)8 and Si8O12(p-ClCH2C6H4)8

scientific article published on 04 May 2010

The gas-phase structure of the decasilsesquioxane Si(10)O(15)H(10).

scientific article

The gaseous structure of closo-9,12-(SH)2-1,2-C2B10H10, a modifier of gold surfaces, as determined using electron diffraction and computational methods

scientific article published on 01 September 2013

The molecular structure of [Sn(P2C2But2)] using gas-phase electron diffraction and DFT calculations

scientific article published on 03 May 2005

The molecular structure of using gas-phase electron diffraction and ab initio and DFT calculations

Unusual asymmetry in halobenzenes, a solid-state, gas-phase and theoretical investigation

Unusual chalcogen-boron ring compounds: the gas-phase structures of 1,4-B4S2(NMe2)4 and related molecules

scientific article published on 01 February 2009

Volatile and Thermally Stable Polymeric Tin Trifluoroacetates

scientific article published on 09 January 2020

What makes the huge 31P-31P coupling constants in S(PF2)2 and Se(PF2)2 vary so much with temperature?

scientific article published in February 2009

Why are trimethylsilyl groups asymmetrically coordinated? Gas-phase molecular structures of 1-trimethylsilyl-1,2,3-benzotriazole and 2-trimethylsilyl-1,3-thiazole

scientific article

Why is the antipodal effect in closo-1-SB9H9 so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods

scientific article published on 26 April 2011

List of works by Derek A. Wann

A conformational and vibrational study of CF(3)COSCH(2)CH(3).

A theoretical investigation of internal conversion in 1,2-dithiane using non-adiabatic multiconfigurational molecular dynamics.

Accurate Gas-Phase Experimental Structures of Octasilsesquioxanes (Si8O12X8; X = H, Me)

Accurate structures from combined gas electron diffraction and liquid crystal NMR data; the importance of anisotropy of indirect couplings for 1,4-difluorobenzene

Additivity of Ring Distortions in Halogen-Substituted Aromatics: a Gas-Phase Electron Diffraction and Computational Study

Additivity of ring geometry distortion effects in unsaturated five-membered heterocyclic rings

Anisotropy of indirect couplings and accurate molecular structures of 1,2- and 1,3-difluorobenzenes by combined analysis of gas electron diffraction, rotational spectroscopy and liquid crystal NMR data

Cold ablation driven by localized forces in alkali halides

Combined Experimental Studies and Theoretical Calculations To Yield the Complete Molecular Structure and Vibrational Spectra of (CH3)3GeH

Conformational landscape of small organosilicon compounds from the combined use of gas electron diffraction, IR and Raman spectroscopies and quantum chemical calculations: diethyldichlorosilane

Conformations, Structures, and Vibrational Spectra of Triethylchloro- and Triethylbromosilane Using Theoretical Methods, Gas Phase Electron Diffraction, and IR and Raman Spectroscopy

Dimethylalkoxygallane incorporating a donor-functionalised alkoxide: the monomeric gas-phase structure

Dimethylalkoxygallanes: Monomeric versus Dimeric Gas-Phase Structures

Direct Experimental Observation of in situ Dehydrogenation of an Amine-Borane System Using Gas Electron Diffraction

Does 2-methylacetophenone comply with steric inhibition of resonance? A direct experimental proof of its nonplanar conformation from a joint ab initio/electron diffraction analysis

Equilibrium gas-phase structures of sodium fluoride, bromide, and iodide monomers and dimers.

Experimental and theoretical structure and vibrational analysis of ethyl trifluoroacetate, CF3CO2CH2CH3

Experimental and theoretical studies of the vibrations and structure of 2,2,2-trifluoroethyl trifluoroacetate, CF3CO2CH2CF3

Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions

Experimental equilibrium structures: application of molecular dynamics simulations to vibrational corrections for gas electron diffraction

Extremely narrow SiON angles in siloxy-substituted nitrogen-containing rings: a computational investigation

Gas-Phase Structure and Vibrational Properties of Trifluoromethyl Trifluoromethanesulfonate, CF3SO2OCF3

Gas-Phase Structure, Rotational Barrier, and Vibrational Properties of Methyl Methanethiosulfonate, CH3SO2SCH3: An Experimental and Computational Study

Gas-phase structure and new vibrational study of methyl trifluoroacetate (CF3C(O)OCH3)

Gas-phase structure, rotational barrier and vibrational properties of trimethylsilyl trifluoroacetate CF3C(O)OSi(CH3)3: An experimental and computational study

Gas-phase structures of 1-adamantylphosphines, PH n (1-Ad)3−n (n = 1–3)

Gas-phase structures of aminodifluorophosphines determined using electron diffraction data and computational techniques

Gas-phase structures of dithietane derivatives, including an electron diffraction study of 1,3-dithietane 1,1,3,3-tetraoxide

Gas-phase structures of sterically crowded disilanes studied by electron diffraction and quantum chemical methods: 1,1,2,2-tetrakis(trimethylsilyl)disilane and 1,1,2,2-tetrakis(trimethylsilyl)dimethyldisilane

Highly asymmetric coordination of trimethylsilyl groups to tetrazole and triazole rings: an experimental and computational study in gaseous and crystalline phases

Icosahedral Carbaboranes with Peripheral Hydrogen-Chalcogenide Groups: Structures from Gas Electron Diffraction and Chemical Shielding in Solution

Investigation of the gas-phase structure and rotational barrier of trimethylsilyl trifluoromethanesulfonate and comparison with covalent sulfonates

Low symmetry in molecules with heavy peripheral atoms. The gas-phase structure of perfluoro(methylcyclohexane), C6F11CF3.

Molecular Structures of the Digermanes Me2XGeGeXMe2(X = Me, Cl, and H): An Ab Initio Study Combined with Experimental Investigation by Raman Spectroscopy and Gas Electron Diffraction

Molecular Structures ofArachno-Heteroboranes with Decaborane Frameworks: TwoCs-symmetrical Azacarba- and Carbathiaboranes

Molecular structure and vibrational spectra of iodotrimethylgermane (GeIMe3) by theory and experiment

Molecular structures of M(Bu(t))3 (M = Al, Ga, In) using gas-phase electron diffraction and ab initio calculations: experimental and computational evidence for charge-transfer processes leading to photodissociation

Molecular structures of Se(SCH3)2 and Te(SCH3)2 using gas-phase electron diffraction and ab initio and DFT geometry optimisations

Molecular structures of arachno-decaborane derivatives 6,9-X2B8H10 (X = CH2, NH, Se) including a gas-phase electron-diffraction study of 6,9-C2B8H14.

Molecular structures of free quinuclidine and its adducts with metal trihydrides, MH3 (M = B, Al or Ga), studied by gas-phase electron diffraction, X-ray diffraction and quantum chemical calculations

Molecular structures of the 1,6-disubstituted triptycenes Sb2(C6F4)3and Bi2(C6F4)3using gas-phase electron diffraction and ab initio and DFT calculations

More user-friendly phosphines? Molecular structure of methylphosphine and its adduct with borane, studied by gas-phase electron diffraction and quantum chemical calculations

Multiple bonding versus cage formation in organophosphorus compounds: the gas-phase structures of tricyclo-P3(CBu(t))2Cl and P≡C-Bu(t) determined by electron diffraction and computational methods

Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone

Primary phosphines studied by gas-phase electron diffraction and quantum chemical calculations. Are they different from amines?

Structural Tungsten-Imido Chemistry: The Gas-Phase Structure of W(NBut)2(NHBut)2and the Solid-State Structures of Novel Heterobimetallic W/N/M (M = Rh, Pd, Zn) Species

Structure by theory and experiment: One nationality, two languages

Structure of 4-(Dimethylamino)benzonitrile Using Gas Electron Diffraction: A New Lease of Life for the Only Gas Electron Diffractometer in the U.K. .

Structures and aggregation of the methylamine-borane molecules, Me(n)H(3-n)N.BH(3) (n = 1-3), studied by X-ray diffraction, gas-phase electron diffraction, and quantum chemical calculations

Structures of Tetrasilylmethane Derivatives (XMe2Si)2C(SiMe3)2 (X = H, Cl, Br) in the Gas Phase, and their Dynamic Structures in Solution

Structures of, and related consequences of deprotonation on, two C(s)-symmetric arachno nine-vertex heteroboranes, 4,6-X2B7H9 (X = CH2; S) studied by gas electron diffraction/quantum chemical calculations and GIAO/NMR.

The Phonon Spectrum of Phase-I Ammonia: Reassignment of Lattice Mode Symmetries from Combined Molecular and Lattice Dynamics Calculations

The digallane molecule, Ga2H6: experimental update giving an improved structure and estimate of the enthalpy change for the reaction Ga2H6(g) --> 2GaH3(g).

The gas-phase equilibrium structures of Si8O12(OSiMe3)8 and Si8O12(CHCH2)8.

The gas-phase structure of 1-selena-closo-dodecaborane(11), 1-SeB11H11, determined by the concerted use of electron diffraction and computational methods

The gas-phase structure of octaphenyloctasilsesquioxane Si8O12Ph8 and the crystal structures of Si8O12(p-tolyl)8 and Si8O12(p-ClCH2C6H4)8

The gas-phase structure of the decasilsesquioxane Si(10)O(15)H(10).

The gaseous structure of closo-9,12-(SH)2-1,2-C2B10H10, a modifier of gold surfaces, as determined using electron diffraction and computational methods

The molecular structure of [Sn(P2C2But2)] using gas-phase electron diffraction and DFT calculations

The molecular structure of using gas-phase electron diffraction and ab initio and DFT calculations

Unusual asymmetry in halobenzenes, a solid-state, gas-phase and theoretical investigation

Unusual chalcogen-boron ring compounds: the gas-phase structures of 1,4-B4S2(NMe2)4 and related molecules

Volatile and Thermally Stable Polymeric Tin Trifluoroacetates

What makes the huge 31P-31P coupling constants in S(PF2)2 and Se(PF2)2 vary so much with temperature?

Why are trimethylsilyl groups asymmetrically coordinated? Gas-phase molecular structures of 1-trimethylsilyl-1,2,3-benzotriazole and 2-trimethylsilyl-1,3-thiazole

Why is the antipodal effect in closo-1-SB9H9 so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods

Structure of 4-(Dimethylamino)benzonitrile Using Gas Electron Diffraction: A New Lease of Life for the Only Gas Electron Diffractometer in the U.K. .