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

First-principles study of the structures and vibrational frequencies for tetrathiafulvalene TTF and TTF-d(4) in different oxidation states

2, 4,6-tris(azol-1-yl)-1,3,5-triazines: A new class of multidentate ligands

New insight into the nature of electron delocalization: The driving forces for distorting the geometry of stilbene-like species

Conductivity studies in benzotrifluoride

Theoretical study on the intramolecular hydrogen bond in chloro-substituted N, N-dimethylaminomethylphenols. I. Structural effects

Imaging molecular structures by electron diffraction using an intense few-cycle pulse

Ab initio double-zeta (D95) valence bond calculations for the ground states of NO2, O-3, and ClO2

Vibrational spectra of adarnantanes X10H16 and diamantanes X14H20 (X = C, Si, Ge, Sn): A theoretical study

MOLECULAR-STRUCTURE OF BENZYL FLUORIDE - COMBINED THEORETICAL AND EXPERIMENTAL-STUDY

THEORETICAL DETERMINATION OF THE NUCLEAR-SPIN SPIN COUPLING TENSORS IN NH2-, NH4+,BH4-MOLECULAR IONS

THERMOCHEMICAL PROPERTIES OF THE GASEOUS MOLECULES VO, VO2, AND V2O4

THE MOLECULAR-STRUCTURE OF GASEOUS MONOBROMOBENZENE

THE ANOMERIC EFFECT AT SILICON

PREPARATION OF (PERFLUOROALKYL)HALOGENO-1, 3-DISELENETANES FROM THE CORRESPONDING SELENOCARBONYL FLUORIDES AND REACTIONS WITH BORON-TRICHLORIDE OR ARSENIC PENTAFLUORIDE

SINGLE-EXCITATION CONFIGURATION-INTERACTION CALCULATIONS OF HYPERFINE COUPLING-CONSTANTS OF SMALL-PI AND SIGMA-RADICALS

ZERO-KINETIC-ENERGY (ZEKE) PHOTOELECTRON-SPECTROSCOPY OF P-DIFLUOROBENZENE VIA DIFFERENT INTERMEDIATE VIBRATIONAL LEVELS IN THE S1 STATE

A STUDY OF THE REACTIONS OF CHLORINE AND FLUORINE-ATOMS WITH SIH2CL2 AND SIHCL3, WITH ULTRAVIOLET PHOTOELECTRON-SPECTROSCOPY

EXPERIMENTAL AND THEORETICAL VIBRATIONAL STUDIES OF COVALENT X-N-3 AZIDES (X=H, F, CL, BR, I) - APPLICATION OF THE DENSITY-FUNCTIONAL THEORY AND COMPARISON WITH AB-INITIO RESULTS

Inversion tunneling in aniline from high resolution infrared spectroscopy and an adiabatic reaction path Hamiltonian approach

Intramolecular hydrogen-bonding in 2-nitroresorcinol. A combined FT-IR, FT-Raman and computational study

Dimers of alkaline earth metal halide radicals, (MX)(2) (M=Be, Mg, Ca; X=F, Cl): A theoretical study

Synthesis, characterization and catalytic activity in the carbonylation of ethene of cis-[Pd(H2O)(2)(PPh3)(2)]X-2 center dot nH(2)O (X = p-CH3C6H4SO3, n=2; X = CH3SO3, n=0). X-ray structure of cis- [Pd(H2O)(2)(PPh3)(2)](p-CH3C6H4SO3)(2)center dot 2H(2)O and of cis- [Pd(H2O)(2)(PPh3)(2)](CH3SO3)(2)center dot 2CH(2)Cl(2)

Rotational spectra of isotopic species of SO2F2: experimental and ab initio structures

Molecular structure of magnesium dibromide: An electron diffraction and quantum chemical study

Novel dimetal bridging carbene complexes derived from a terminal carbonyl dimetal compound. Syntheses, structures and reactivities of 7H-indene-coordinated diiron bridging carbene complexes

First-principles simulation of the interaction between adamantane and an atomic-force-microscope tip

ELECTRON-DIFFRACTION STUDY AND CNDO-2 CALCULATIONS ON COMPLEX OF ALUMINUM TRICHLORIDE WITH AMMONIA, CL3AL.NH3

HETEROCYCLES CONTAINING PHOSPHORUS .27. NMR-STUDY OF SOME DERIVATIVES OF 1, 3,2-DIOXAPHOSPHOLANES AND DITHIAPHOSPHOLANES MONOSUBSTITUTED IN POSITION 4

MOLECULAR-STRUCTURE OF GASEOUS TETRAHYDROPYRAN

COMPARATIVE-STUDY OF SULFIDES, SULFOXIDES, AND ORGANIC SULFONES USING VIBRATION SPECTROMETRY .2. HYDROGENATED AND DEUTERATED METHYL PHENYLSULFIDE, METHYL PHENYLSULFOXIDE, AND METHYL PHENYLSULFONE - VALENCE FORCE-FIELD, NORMAL-MODES OF VIBRATION

VIBRATION-ROTATION INTERACTIONS AND RING-PUCKERING POTENTIAL FUNCTION IN TRIMETHYLENE SULFONE

GEMINAL SILICA HYDROXYLS AS ADSORBING SITES - AN ABINITIO STUDY

SINGLE-CRYSTAL MOLECULAR-STRUCTURE .55. DITHIOLO-DITHIOL-DITHIONE C4S6 AND DITHIOLO-DITHIOL-DIONE C4S2S4

THE STRUCTURE OF NITROBENZENE AND THE INTERPRETATION OF THE VIBRATIONAL FREQUENCIES OF THE C-NO2 MOIETY ON THE BASIS OF AB-INITIO CALCULATIONS

METAL-CARBON MULTIPLE BONDS - [2+2]-CYCLOADDITION OF NITRILIUM SALTS ACROSS A METAL-CARBON TRIPLE BOND - SYNTHESIS AND STRUCTURE OF IMINOCARBENE COMPLEXES OF TUNGSTEN

Se2NBr3, Se2NCl5, Se2NCl6-: New nitride halides of selenium(III) and selenium(IV)

(Pentamethylcyclopentadienyl)selenium derivatives .5. Bis(pentamethylcyclopentadienyl)selenium and its reactions with transition-metal carbonyls

Molecular structure of pyridine N-oxide complex with 2, 6-dichloro-4-nitrophenol

Investigation of the density-functional theory-derived scaled quantum mechanical method for cage-like systems: the vibrational analysis of adamantane

Mobius function and characteristic monomials for combinatorial enumeration

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

Density functional theory studies of methylated uracil: geometries and energies

Internal dynamics in azetidine: A microwave and ab initio study

Ab initio DFT study of the rotation barriers and competitive hydrogen bond energies (in gas phase and water solution) of 2-nitroresorcinol, 4, 6-dinitroresorcinol and 2-nitrophenol in their neutral and deprotonated conformations

C-H center dot center dot center dot O hydrogen bonding in 4-phenyl-benzaldehyde: A comprehensive crystallographic, spectroscopic and computational study

Theoretical studies of inorganic compounds. 36 - Structures and bonding analyses of beryllium chloro complexes with nitrogen donors

Estimation of intramolecular hydrogen bond energy via molecular tailoring approach

MOLECULAR-STRUCTURE AND CONFORMATION OF ETHYL METHYL SULFIDE AS STUDIED BY GAS ELECTRON-DIFFRACTION

STRUCTURAL STUDY OF ORGANO-SILICON COMPOUNDS USING DEPOLARIZED RAYLEIGH-SCATTERING .3. AMINES AND N-SILYLAMINES