GEMINAL SILICA HYDROXYLS AS ADSORBING SITES - AN ABINITIO STUDY

Structure, bonding, and dipole moment of (CH3)(3)N-SO3. A microwave study

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

Intramolecular hydrogen bond in molecular and proton-transfer forms of Schiff bases

THERMAL MOTION ANALYSIS IN TETRAPHENYLMETHANE - A LATTICE-DYNAMIC APPROACH

CC-COUPLING REACTIONS AT LOW-VALENT MOLYBDENUM CENTERS - SELECTIVE FORMATION OF ETA-2-IMINOACYL, ETA-3-1-AZAALLYL AND ETA-2-1, 4-DIAZABUTADIEN-2-YL COMPLEXES OF MOLYBDENUM FROM ETHYL ISOCYANIDE COMPLEXES

CARBYNE CARBYNE COUPLING AT A SINGLE METAL CENTER - SYNTHESIS AND STRUCTURE OF BIS(DIETHYLAMINO)ACETYLENE COMPLEXES OF MOLYBDENUM(II) AND TUNGSTEN(II)

METAL-CENTERED C-C COUPLING OF NITRILES WITH 1-AZAALLYL LIGANDS - SYNTHESIS AND STRUCTURE OF BETA-DIIMINATO COMPLEXES OF TUNGSTEN

Oxidation of germanium(II) azides with HN3: a convenient route to six-co-ordinate triazidogermanium(IV) compounds

MOLECULAR POLARIZABILITY OF ORGANIC-COMPOUNDS AND THEIR COMPLEXES .43. COMPUTATION OF TRANS-STILBENE, TRANS-AZOBENZENE AND SOME AZOMETHINES POLARIZABILITY IN THE APPROXIMATION OF FIELD GRAPHIC

The vibrational spectra and conformations of ethylbenzene

THE MOLECULAR-STRUCTURE AND CONFORMATION OF HEXAMETHYLDISILAZANE, NH(SI(CH3)3)2, AS DETERMINED BY GAS-PHASE ELECTRON-DIFFRACTION

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

HOST-GUEST COMPOUNDS - X-RAY STRUCTURE, DIFFERENTIAL SCANNING CALORIMETRY, AND THERMOGRAVIMETRY OF METHANOL, ETHANOL, ISOPROPANOL, TERT-BUTANOL AND DIOXANE INCLUSION-COMPOUNDS IN 7-BENZOYL-6-PHENYL-6, 7-DIHYDRO-1-METHYL-3-METHYLTHIO-5H-1,2,4-TRIAZOLO[3,4-B][1,3,4]THIADIAZINIUM BROMIDEN

THEORETICAL PREDICTION OF VIBRATIONAL-SPECTRA - SCALED QUANTUM-MECHANICAL (SQM) FORCE-FIELD FOR FLUOROBENZENE

REACTIONS OF PEROXYDISULFURYLDIFLUORIDE AND HALOGENFLUOROSULFATES WITH ORGANIC-COMPOUNDS

SYNTHESIS AND CRYSTAL-STRUCTURE OF THE SELENYL-PHOSPHORANEIMINATO COMPLEX SEO(NPPH(3))(2)

On the dissociation dynamics of the benzyl chloride radical anion. An ab initio dynamic reaction coordinate analysis study

MOLECULAR-STRUCTURE OF TETRAHYDROTHIOPHENE-1-OXIDE AND CIS-2-METHYLTETRAHYDROTHIOPHENE-1-OXIDE FROM ELECTRON-DIFFRACTION

Structural stability and vibrational analyses of haloselenonyl azides, XSeO2-NNN, where X is F, Cl, Br

Gas-phase characterization by photoelectron spectroscopy of unhindered, low-coordinate germanium compounds: Germaimines, germylenes, and germaisonitriles

Transition from spherical circle packing to covering: Geometrical analogues of chemical isomerization

Investigations on systems of the type PCl3/MCl3/arene (M = Al, Ga), I. Reactions with monohalobenzenes; Multinuclear NMR spectroscopic characterization of aryldichlorohydrogenphosphonium salts; Crystal structure of para-fluorophenyldichlorophosphonium tetrachloroaluminate

Ab initio molecular orbital study of energies and conformers of 3, 4-dihydro-1,2-dithiin, 3,6-dihydro-1,2-dithiin, 4H-1,3-dithiin, and 2,3-dihydro-1,4-dithiin

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

An ab initio molecular orbital theory and density functional theory study of the conformational free energies of methyltetrahydro-2H-thiopyrans

A computational study of 4-alky1 equatorial tetrahydro-2H-thiopyran-1-oxides (tetrahydrothiopyran-1-oxides, thiacyclohexane-1-oxides, thiane-1-oxides)

A computational study of conformations and conformers of 1, 3-dithiane (1,3-dithiacyclohexane)

A computational study of chair-twist energy differences and the chair-chair conformational interconversion in tetrahydro-2H-thiopyran (thiacyclohexane, thiane)

Ab initio studies of transition-metal compounds: The nature of the chemical bond to a transition metal

A theoretical study of the aromaticity of hypervalent sulfur heterocycles

THE MM2 FORCE-FIELD FOR SILANES AND POLYSILANES

Synthesis and structure of N, N '-butylene-N,N '-hexylenebis(2-oxy-1-naphthaldimine)

A THEORETICAL-STUDY OF LONE-PAIR ORBITALS IN CHEMICAL INTERACTIONS

Subduction of Q-conjugacy representations and characteristic monomials for combinatorial enumeration

Maturity of finite groups. An application to combinatorial enumeration of isomers

Direct subduction of Q-conjugacy representations to give characteristic monomials for combinatorial enumeration

Mobius function and characteristic monomials for combinatorial enumeration

Sphericity beyond topicity in characterizing stereochemical phenomena. Novel concepts based on coset representations and their subductions

THE MICROWAVE-SPECTRUM OF DICHLOROSILYLENE (SICL2) IN EXCITED VIBRATIONAL-STATES

Photochemical generation of chlorine-substituted digermenes and their rearrangement to germylgermylenes

Ab initio molecular dynamics computation of the infrared spectrum of aqueous uracil

The nitrosyl azide potential energy hypersurface: A high-energy-density boom or bust?

SYMMETRY QUESTIONS IN SOME ORGANOMETALLIC COMPLEXES

SYMMETRY IN LOGOS AND HUBCAPS

CRYSTAL-CHEMISTRY OF THE VA ELEMENT TRIHALIDES - LONE PAIR, STEREOCHEMISTRY, AND STRUCTURAL RELATIONSHIPS

STRUCTURE OF [1, 4]BENZOTHIAZINO[3,2-I]PHENOTHIAZINE, C18H10N2S2

2-HYDROXY-4, 4-DIMETHYL-2-(2-METHYLPHENYL)-MORPHOLINIUM BROMIDE, C13H20N2+.BR-

GAS-PHASE STRUCTURE OF 3, 3,4,4-TETRAFLUORO-1-OXA-2-THIETANE 2,2-DIOXIDE, CF2CF2OSO2

MOLECULAR-STRUCTURE OF CHROMYL FLUORIDE, CRO2F2 - ELECTRON-DIFFRACTION STUDY