Planarity of N, N-dimethylacetamide, (CH3)(2)NC(O)CH3

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

Structural effects on the thermochemical properties of sulfur compounds: I. Enthalpy of combustion, vapour pressures, enthalpy of sublimation, and standard molar enthalpy of formation in the gaseous phase of 1, 3-dithiane

Rearrangements of 2-nitrobenzyl compounds. 1. Potential energy surface of 2-nitrotoluene and its isomers explored with ab initio and density functional theory methods

Mechanistic features of boron-iodine bond activation of B-iodocarboranes

Molecular mechanics (MM4) calculations on amides

Calorimetric and computational study of thiacyclohexane 1-oxide and thiacyclohexane 1, 1-dioxide (thiane sulfoxide and thiane sulfone). Enthalpies of formation and the energy of the S=O bond

Effects of alkyl amide solvents on the dispersion of single-wall carbon nanotubes

GROUND STATES OF SIGMA-BONDED MOLECULES .11. CONFORMATIONAL ANALYSES BY MINDO/2 METHOD

MOLECULAR GEOMETRY OF ADDITION COMPOUND CL3GANH3 AS STUDIED BY ELECTRON-DIFFRACTION

MOLECULAR-STRUCTURE AND INTERNAL-ROTATION OF TRIMETHYLAMINE-BORON TRIFLUORIDE - COMBINATION OF ELECTRON-DIFFRACTION AND SPECTROSCOPIC DATA

QUANTUM-MECHANICAL STUDIES OF DISTORTIONS AND POLYMERIZATION OF BORATE POLYHEDRA

ALTRUISM REVISITED - GAS ELECTRON-DIFFRACTION STUDY OF TRIS(TRIFLUOROMETHYL)PHOSPHINE OXIDE, OP(CF3)3, AND ABINITIO MOLECULAR-ORBITAL CALCULATIONS ON X3C-Y AND X3C-Y(O) SYSTEMS (X = H, F - Y = PH2, SH, CL)

AN ABINITIO STUDY OF THE ELECTRONIC-SPECTRUM OF DICHLOROSILYLENE, SICL2

ABINITIO STUDY OF ELECTRONIC-PROPERTIES IN FREE AND MATRIX-ISOLATED IRON DIHALIDES

COMPLEXES OF MOO2CL2 AND WO2CL2 WITH THE LIGANDS N, N,N',N'- TETRAMETHYLETHYLENEDIAMINE, N,N'-DI-T-BUTYL-1,4-DIAZA-1,3-BUTADIENE AND N,N'-DIMETHYLPIPERAZINE - CIS,TRANS,CIS VS ALL CIS COORDINATION IN BIDENTATE N-DONOR COMPLEXES OF WO2CL2 AND MOO2CL2 - CRYSTAL-STRUCTURES OF MOO2CL2(N,N,N',N'-TETRAMETHYLETHYLENEDIAMINE) AND MOO2CL2(N,N'-DI-T-BUTYL-1,4-DIAZA-1,3-BUTADIENE)

LASER PHOTODISSOCIATION DYNAMICS OF THIONYL CHLORIDE - CONCERTED AND STEPWISE CLEAVAGE OF S-CL BONDS

DIRECT EVALUATION OF EQUILIBRIUM MOLECULAR GEOMETRIES USING REAL-TIME GAS ELECTRON-DIFFRACTION

THE ISOMERIZATION OF NITROBENZENE TO PHENYLNITRITE

Superacidity of neutral Bronsted acids in gas phase

Molecular mechanics calculations (MM3) on silanes

Ultrafast X-ray and electron diffraction: Theoretical considerations

Conformational flexibility of di-and tetrahydropyrimidine rings in nucleic acid bases. An ab initio HF/6-31G** study

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

Phenoxyl, (methylthio)phenoxyl, and (methylthio)cresyl radical models for the structures, vibrations, and spin properties of the cysteine-linked tyrosyl radical in galactose oxidase

Substituent effects on the physical properties and pK(a) of aniline

Molecular structure, bonding, and Jahn-Teller effect in gold chlorides: Quantum chemical study of AuCl3, Au2Cl6, AuCl4-, AuCl, and Au2Cl2 and electron diffraction study of Au2Cl6

Dynamical properties of the MscL of Escherichia coli: A normal mode analysis

BOND ANGLE IN ALCL3

2 INDEPENDENT GAS ELECTRON-DIFFRACTION INVESTIGATIONS OF STRUCTURE OF PLUMBOUS CHLORIDE

GAUCHE EFFECT ON CONFORMATION - ALPHA-SUBSTITUTED SULFONES AND N-SUBSTITUTED SULFONAMIDES

STRUCTURE OF 2, 2,4,4,6,6-HEXA-TERT-BUTYLCYCLOTRISILAZANE, [(C4H9)2SINH]3

SPECTRA AND STRUCTURE OF ORGANO-PHOSPHORUS COMPOUNDS .24. MICROWAVE, INFRARED, AND RAMAN-SPECTRA, CONFORMATIONAL STABILITY, AND VIBRATIONAL ASSIGNMENT FOR CHLOROMETHYLPHOSPHONIC DIFLUORIDE

SELENIUM DIBROMIDE AND DICHLORIDE IN ACETONITRILE

SHAPES OF SIMPLE SILYL COMPOUNDS IN DIFFERENT PHASES

THE SHAPE OF ALKALINE-EARTH DIHALIDE MOLECULES - THE MOLECULAR-GEOMETRY OF STRONTIUM DIBROMIDE FROM ELECTRON-DIFFRACTION

PYROLYSIS JET SPECTROSCOPY OF DICHLOROSILYLENE

MOLECULAR MECHANICS CALCULATIONS (MM3) ON SULFONES

THERMODYNAMIC PROPERTIES OF HEPTACYCLOTETRADECANE C14H16

1, 2-DICYANOBENZENE - A PRECURSOR OF PHTHALOCYANINES

Transition metal tetrahydroborato complexes: An orbital interaction analysis of their structure and bonding

The heptakisoctahedral group and its relevance to carbon allotropes with negative curvature

Specific intramolecular interactions C-H center dot center dot center dot N in heteroaryl vinyl ethers and heteroaryl vinyl sulfides studied by H-1, C-13, and N-15 NMR spectroscopies and by ab initio calculations on molecular structures as well as on nuclear shieldings

The structure of 3, 5-bis(trifluoromethyl)pyrazole in the gas phase and in the solid state

Electronic spectra of tetrathiafulvalene and its radical cation: analysis of the performance of the time-dependent DFT approach

Density functional theory studies of the [2]Rotaxane component of the Stoddart-Heath molecular switch

ELECTRON-DIFFRACTION STUDY OF 1, 4-THIOXANE MOLECULAR GEOMETRY

MOLECULAR-STRUCTURE OF TRIMETHYLENE SULFIDE STUDIED BY GAS ELECTRON-DIFFRACTION

MOLECULAR-STRUCTURE OF BIS(CYCLOPENTADIENYL)-TITANIUM BOROHYDRIDE - GASEOUS ELECTRON-DIFFRACTION STUDY

OLIGOMERIC SULFUR NITRIDES .2. SYNTHESIS AND STRUCTURE OF 1, 7-DI-4-TOLYLTETRASULFURTRINITROGEN CHLORIDE