Molecular Structure and Pseudorotation in 3,3-Dimethyl-3-silatetrahydrothiophene from a Joint Gas-Phase Electron Diffraction and Ab Initio Molecular Orbital Study.

MOLECULAR STRUCTURE A combined ab initio and gas-phase electron diffraction investigation of the molecular structure and conformation of (silylmethyl)cyclopropane

The molecular structure and conformational composition of (silylmethyl)cyclopropane (SMCP), C3Hs-CH2-SiH3, with respect to the Cring-CH 2 and the CH2-Si axes have been studied by gas-phase electron diffraction and ab initio calculations using a 6-31 G* basis set. The conformational analysis, with respect to the Cring-C bond, has shown that the gauche (skew) form is the predominant conformation ...

Ab initio molecular orbital theory

Molecular and electronic structure of 1-Naphtol : Ab initio molecular orbital and density functional study

The molecular vibrations of 1-Naphtol were investigated in polycrystalline sample, at room temperature, by FTIR and FT-Raman spectroscopy. In parallel, ab initio and various density functional (DFT) methods were used to determine the geometrical, energetic and vibrational characteristics of 1-Naphtol . On the basis of B3LYP/6-31G* and B3LYP/6-311+G** methods and basis set combinations, a normal...

Ab initio and charge study of phospholipids in gas phase and solution

phospholipids are important for the biological lipid and are commonly used in biophysical studies.A quantumcalculation for two phospholipids Dipalmitoylphosphatidylethanolamine and dipalmitoylphosphatidic acidwere performed using the abinitio software. Geometry optimization structures were obtained at RHF level using3-21G, 6-31G*. These basis sets were used To understanding the effects of envir...

Molecular structures of the 1,6-disubstituted triptycenes Sb2(C6F4)3 and Bi2(C6F4)3 using gas-phase electron diffraction and ab initio and DFT calculations.

The structures of the D(3h)-symmetric molecules dodecafluoro-1,6-distibatriptycene and dodecafluoro-1,6-dibismatriptycene [Z2(C6F4)3 (Z = Sb, Bi)] have been determined in the gas phase by electron diffraction, using the SARACEN method, with restraints obtained from quantum chemical calculations. Several methods of ab initio and density functional theory geometry calculations have been performed...