Structure Analysis Restrained by<i>ab Initio</i>Calculations:  The Molecular Structure of 2,5-Dichloropyrimidine in Gaseous and Crystalline Phases

Alexander J. Blake, Paul T. Brain, Hamish McNab, +6

The Journal of Physical Chemistry

Tetraborane(10), B4H10: structures in gaseous and crystalline phases

Paul T. Brain, Carole A. Morrison, Simon Parsons, +1

Journal of the Chemical Society Dalton Transactions

Materials ScienceCrystal StructureEngineeringPhysicsCrystalline Phases +11

1-Phenyl-1,2-dicarba-<i>closo</i>-dodecaborane, 1-Ph-1,2-<i>closo</i>-C₂B₁₀H₁₁. Synthesis, Characterization, and Structure As Determined in the Gas Phase by Electron Diffraction, in the Crystalline Phase at 199 K by X-ray Diffraction, and by <i>ab Initio</i> Computations

Paul T. Brain, Jill Cowie, David J. Donohoe, +8

Inorganic Chemistry

Crystal StructureEngineeringOrganic ChemistryX-ray Diffraction InvestigationElectron Diffraction +16

Accurate Equilibrium Structures Obtained from Gas-Phase Electron Diffraction Data:  Sodium Chloride

Philip D. McCaffrey, Richard Mawhorter, Andrew R. Turner, +2

The Journal of Physical Chemistry A

Sodium ChlorideCrystal StructureAccurate Equilibrium StructuresEngineeringVibrational Modes +17

Molecular structure of trimethylamine–gallane, Me3N·GaH3: ab initio calculations, gas-phase electron diffraction and single-crystal X-ray diffraction studies †

Paul T. Brain, Helen E. Brown, Anthony J. Downs, +6

Journal of the Chemical Society Dalton Transactions

Crystal StructureEngineeringTheoretical Inorganic ChemistryGas-phase Electron DiffractionComputational Chemistry +14

Synthesis and characterisation of pseudocloso iridium and ruthenium diphenyl carbaboranes. Molecular structures of 1,2-Ph₂-3-(η-C₆H₆)-3,1,2-pseudocloso-RuC₂B₉H₉and 1,2-Ph₂-3-(cym)-3,1,2-pseudocloso-RuC₂B₉H₉(cym =p-cymene) and individual gauge for localised orbitals calculations on carbametallaboranes

Paul T. Brain, Jill Cowie, Z. G. Lewis, +1

Journal of the Chemical Society Dalton Transactions

Inorganic ChemistryEngineeringNmr SpectroscopyBiochemistryIndividual Gauge +12

Gallaborane, H₂Ga(µ-H)₂BH₂: synthesis, properties, and structure of the gaseous molecule as determined by electron diffraction

Colin R. Pulham, Paul T. Brain, Anthony J. Downs, +2

Journal of the Chemical Society Chemical Communications

EngineeringDiborane-like StructureNovel Hydride GallaboraneOrganic ChemistryElectron Diffraction +14

Molecular Structure of 3,4-Dimethylenehexa-1,5-diene ([4]Dendralene), C₈H₁₀, in the Gas Phase As Determined by Electron Diffraction and <i>ab Initio</i> Calculations

Paul T. Brain, Bruce A. Smart, Heather E. Robertson, +4

The Journal of Organic Chemistry

Preparation and Properties of Gallaborane, GaBH₆:  Structure of the Gaseous Molecule H₂Ga(μ-H)₂BH₂ As Determined by Vibrational, Electron Diffraction, and ab Initio Studies, and Structure of the Crystalline Solid at 110 K As Determined by X-ray Diffraction

Anthony J. Downs, Tim M. Greene, Emma Johnsen, +9

Inorganic Chemistry

Crystal StructureEngineeringElectron DiffractionComputational ChemistryChemistry +16

The molecular structures of pentaborane(11), B5H11, and hexaborane(12), B6H12, in the gas phase as determined by electron diffraction and ab initio calculations

Paul T. Brain, Dráhomír Hnyk, David W. H. Rankin, +1

Polyhedron

Inorganic ChemistryEngineeringPhysicsGas PhaseNatural Sciences +8