Molecular structure of vinylphosphine derivatives. Electron diffraction study of Cl2P-CH=CR(2) (R=H, Me)

Preparation, characterization and ab initio computation of the first binary antimony azide, Sb(N-3)(3)

Structural and conformational properties of 1, 2-diphosphinoethane as studied by microwave spectroscopy and ab initio calculations

Molecular structure of SbI3 and BiI3 from combined electron diffraction and vibrational spectroscopic studies

Deviations from idealised geometries .3. Approximately tetrahedral molecules of form MX2Y2 studied by SCF and MP2 calculations

Hydrogen-bonding interactions of the trifluoromethyl group: 2-trifluoromethylvinyl alcohol

Bonding, bending and the ground state of CrCl2

Ab initio calculations and molecular mechanics (MM3) force field development for sulfonamide and its alkyl derivatives

Molecular structure of SbF3 and BiF3: an electron diffraction study

Ketones. Molecular structure and conformation of phenyldichloromethylketone

Insertion of Cp*GeCl into a tungsten-chlorine bond and crystal structures of the germylenes Cp*GeCl, [Cp*GeBr](2), and [Cp*Ge][BF4] (Cp* = pentamethylcyclopentadienyl)

Ab initio molecular orbital study of the conformational energies (- Delta G degrees or A values) of 4-alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes)

Characteristic monomial tables for enumeration of achiral and chiral isomers

The diversity of non-metal fluorine chemistry

Energetics, molecular electronic structure, and spectroscopy of forming Group IIA dihalide complexes

Molecular structure of the aluminum halides, Al2Cl6, AlCl3, Al2Br6, AlBr3, and AlI3, obtained by gas-phase electron-diffraction and ab initio molecular orbital calculations

How many uracil tautomers there are? Density functional studies of stability ordering of tautomers

Gas phase structure of methyl trifluoromethanesulfonate, CH3OSO2CF3, and conformational properties of covalent sulfonates

Non-bonded S center dot center dot center dot N interactions in organosulfur derivatives: Crystal and molecular structures of [2-(4, 4-dimethyl-2-oxazolinyl)phenyl] benzyl sulfide and bis[2-(4,4-dimethyl-2-oxazolinyl)phenyl] sulfide

Synthesis and molecular structures in the gas phase of N, N-dimethylaminoxy-trimethylsilane and -trimethylgermane

Prototropic tautomerism of heterocycles: Heteroaromatic tautomerism - General overview and methodology

Vibrational analysis of perfluoroadamantane

Density functional studies on the two conformers of 2-fluoro-4, 6-dinitrophenol: vibrational assignment based on potential energy distribution

Ultrafast electron diffraction of transient [Fe(CO)(4)]: Determination of molecular structure and reaction pathway

Vibrational infrared and raman spectra and density functional calculation of C-S rotational barrier in vinyl sulfonyl chloride and fluoride

Complexes of dihydroxybenzenes with carbon monoxide by DFT calculations and FT-IR matrix spectroscopy

Electronic excitation of sulfur-organic compounds - performance of time-dependent density functional theory

Hydrides of the main-group metals: New variations on an old theme

Quantitative evaluation of weak nonbonded Se center dot center dot center dot F interactions and their remarkable nature as orbital interactions

Deviation from tetrahedral geometry in Me2GeCl2: crystal structure of a model compound and insight from ab initio calculations

Characterization of intramolecular hydrogen bonds and competitive chalcogen-chalcogen interactions on the basis of the topology of the charge density

Vibrational analysis of 4-trifluoromethylphenol

A theoretical study of the structure and vibrations of 2, 4,6-trinitrotolune

Partially bound systems as sensitive probes of microsolvation: A microwave and ab initio study of HCN center dot center dot center dot HCN-BF3

Vibrational analysis of 3-trifluoromethylphenol

Trifluoromethyl chlorosulfonate, CF3OSO2Cl: Gas phase and crystal structure, conformation and vibrational analysis studied by experimental and theoretical methods

Design of reversible one-electron redox systems using five-membered heterocycles containing sulfur, selenium, and tellurium

Apparent allyl rotation in new allylpalladium(II) complexes with pyrazolyl N-donor ligands

Charge transfer in the electron donor-acceptor complex BH3NH3

Basis set effects on the energy of intramolecular O-H center dot center dot center dot halogen hydrogen bridges in ortho-halophenols and 2, 4-dihalo-malonaldehyde

Molecular structure and thermochemistry of tin dibromide monomers and dimers. A computational and electron diffraction study

Large effect of inter-molecular interactions on the molecular geometry of Me2GeCl2

Mechanism of the adsorption process of pinosylvin and some polyhydroxybenzenes onto the structure of lignin

Models of molecular geometry

An ab initio quantum-chemical study of C6H5S(O)CH3 and C6H5S(O)CF3

Some periodic trends, molecular structure, normal coordinate analysis of 1, 3,5-trioxane, -trithiane and -triselenane: computational and vibrational studies

Ab initio calculations and Franck-Condon simulation of the absorption spectra of GeCl2 including anharmonicity

The photolysis of ortho-nitrophenols: a new gas phase source of HONO

Correlations and predictions of pK(a) values of fluorophenols and bromophenols using hydrogen-bonded complexes with ammonia

Theoretical studies on the role of pi-electron delocalization in determining the conformation of N-benzylideneaniline with three types of LMO basis sets