A computational investigation on the stability and properties of the various isomers of [B7]- anion

Abstract

In the present study, the stability of seven and six-membered isomers of B7  anion were considered in the triplet and singlet states at the M062X/6-311+G(d,p) level of the theory. The frontier orbital energy and HOMO-LUMO gaps of these isomers were calculated. A vibrational analysis performed at each stationary point was confirmed as a minimum energy. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses were employed for illustration of the B-B bonds in the most stable isomer of B7anion. Aromaticity of this structure was studied in terms of the calculated nucleus independent chemical shift (NICS) values. Keywords: B7anion; photoelectron sepectrum (PES); nucleus independent chemical shift (NICS); quantum theory of atoms in molecules (QTAIM); natural bond analysis (NBO).

Synthesis, thermal properties, spectroscopic characterization and DFT computations of 1,3-propanediylbis (triphenylphosphonium) peroxydisulfate as a new oxidative agent

“…Over the recent year's computational calculation based on the DFT theory has been developed to investigate and predict the structure, vibrational, magnetic and electrical, thermal and spectroscopic properties of substances [52][53][54][55][56][57][58][59] . The Gaussian 09 software package was used to perform the DFT calculations at the B3LYP (Becke-3-Lee-Yang-Par) level and with 6-311+G * basis sets for compound I and II.…”