Computational study of hydrogen-bonded complexes between the most stable tautomers of glycine and uracil

Density functional theory calculation of hyperfine coupling constants of small radicals using Becke97-type exchange-correlation functionals

Vacuum preparation and ionization energies of FN3 and IN3

IR spectral and structural changes caused by the conversion of 3-hydroxybenzaldehyde into the oxyanion

Specific features of intramolecular proton transfer reaction in Schiff bases

The structure of tris(3 ', 5 '-dimethylpyrazol-1-yl)-s-triazine and its use as a ligand in coordination chemistry

Experimental charge density studies of cyclotetrasilazane and metal complexes containing the di-and tetraanion - Research report

Molecular structure and pseudorotation of 1, 1-dichlorocyclopentane as determined by gas-phase electron diffraction and ab initio calculations: A large amplitude treatment

Gas-phase structure, conformation, and sulfur 2p photoelectron spectroscopy of pentafluorosulfur fluorosulfonate, SF5OSO2F

Molecular structures and conformations of 4-fluoranisole and 3, 4-difluoranisole: gas electron diffraction and quantum chemical calculations

A DFT study of the generation of interstellar species XN (X = Cl, and Br) activated by molecular sieve clusters

Photodissociation dynamics of SOCl2

Conformational studies on oligosubstituted adamantane derivatives - Structural features of tetravinyl-, tetracyclopropyl-, and tetraisopropyladamantane

Equilibrium conformations and stereochemical nonrigidity of formamide, carbamoyl chloride, and their N, N-dimethyl derivatives

Structure and bonding in silver halides. A quantum chemical study of the monomers: Ag2X, AgX, AgX2, and AgX3 (X = F, Cl, Br, I)

Preparation and crystal structures of a series of titanium(III) 9-BBN hydroborate complexes containing Ti center dot center dot center dot H agostic interactions

Energetic aspects of cyclic Pi-electron delocalization: Evaluation of the methods of estimating aromatic stabilization energies

The structure of the 1, 3,5-tribromo-, 1,3,5-trichloro-, and 1,3,5-trimethyl-2,4,6-trinitrobenzene molecules according to gas electron diffraction data and quantum-mechanical calculations

Vibrational assignment, structure and intramolecular hydrogen bond of 4-methylamino-3-penten-2-one

Excited state molecular structures and reactions directly determined by ultrafast electron diffraction

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

Ultraviolet absorption spectra of substituted phenols: A computational study

Large Raman-scattering activities for the low-frequency modes of substituted benzenes: Induced polarizability and stereo-specific ring-substituent interactions

Structure-toxicity relationships of nitroaromatic compounds

First-principles computation of the anharmonic vibrational spectra of sulfuryl halides SO2X2 (X=F, Cl, Br)

Varying electronegativity of OH/O-groups depending on the nature and strength of H-bonding in phenol/phenolate involved in H-bond complexation

Tetrathiafulvalene revisited

A new perspective in the Lewis acid catalyzed ring opening of epoxides. Theoretical study of some complexes of methanol, acetic acid, dimethyl ether, diethyl ether, and ethylene oxide with boron trifluoride

Ultrafast time-resolved electron diffraction with megavolt electron beams

MR, FT-Raman spectra and ab initio DFT vibrational analysis of 2, 4-dichloro-6-nitrophenol

Evidence of the formation and conversion of unstable thionyl isocyanate: Gas-phase spectroscopic studies

How the shape of the NH2 group depends on the substituent effect and H-bond formation in derivatives of aniline

MOLECULAR-STRUCTURES OF POLYSULFURYL FLUORIDES BY VAPOR-PHASE ELECTRON-DIFFRACTION - S2O5F2 AND S3O8F2

ELECTRON-DIFFRACTION STUDIES ON GEOMETRY OF TRICHLOROMETHYL-TRICHLOROGERMANIUM MOLECULE IN VAPOR-PHASE AND ON INTERNAL-ROTATION BARRIER

HIGH-TEMPERATURE ELECTRON-DIFFRACTION STUDY OF MOLECULAR-STRUCTURE OF MANGANESE(II) CHLORIDE

INVESTIGATION OF DIHALOGENIDES OF TRANSITION-METALS BY ELECTRON-DIFFRACTION

DIPOLE-MOMENTS, ANISOTROPIES OF POLARIZABILITY, AND CONFORMATIONS OF ALIPHATIC AND AROMATIC SULFONYL CHLORIDES

MOLECULAR SHAPE OF MONOMERIC ALUMINUM TRICHLORIDE

MOLECULAR VIBRATIONS OF COMPLEXES WITH TRIGONAL LIGANDS .8. PT(PF3)4, PD(PF3)4 AND NI(PF3)4

ROTATIONAL-ISOMERISM IN FLUORO SULFURIC-ACID METHYL-ESTER

BARRIER TO INTERNAL-ROTATION IN TRIMETHYL-AMINE COMPLEXES OF BORON-TRIFLUORIDE AND BORON-TRICHLORIDE

GAS-ELECTRODIFFRACTION INVESTIGATIONS AT OSLO-UNIVERSITY

MOLECULAR VIBRATIONS OF COMPLEX WITH TRIGONAL LIGANDS .11. NORMAL COORDINATE ANALYSIS OF [PT(NH3)4]2+

MOLECULAR VIBRATIONS AND CONFORMATIONAL-ANALYSES OF (CH2SH)2

COMBINED ELECTRON DIFFRACTION-MASS-SPECTROMETRIC INVESTIGATION OF THE MOLECULAR-STRUCTURE OF GERMANIUM DICHLORIDE

MOLECULAR-STRUCTURE OF ORTHO-PHENYLENE SULFITE, AN ELECTRON-DIFFRACTION STUDY

GAS ELECTRON-DIFFRACTION STUDY OF THE MOLECULAR-STRUCTURE OF DI-2-PYRIDYL SULFIDE

A PECULIAR SUBSTITUENT EFFECT OPERATIVE IN THE RING INVERSION OF TRANS-3, 3,7,11-TETRAMETHYL-1,5-DIOXA-8,9,10-TRITHIASPIRO[5.5]UNDECANE

MOLECULAR-STRUCTURE OF DIMERIC IRON TRICHLORIDE IN THE VAPOR-PHASE DETERMINED BY ELECTRON-DIFFRACTION

VIBRATIONAL-SPECTRA OF N-METHYLMETHANESULFONAMIDE AND ITS C-DEUTERATED AND N-DEUTERATED COMPOUNDS