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Mohammad Solimannejad

Mohammad Solimannejad

Academic rank: Professor
ORCID: https://orcid.org/0000-0003-0617-8689
Education: PhD.
ScopusId: 6701740031
Faculty: Science
Address: Arak University
Phone:

Research

Title
Analysis of torsional barrier height of HSNO as the simplest S-nitrosothiol
Type
JournalPaper
Keywords
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Year
2013
Journal Journal of Chemical Sciences
DOI
Researchers REZA FAZAELI ، Mohammad Solimannejad ، ABDOLVAHAB SEIF

Abstract

Torsional barrier height of thionitrous acid is analysed with Gaussian-2(G2), quadratic complete basis set (CBS-Q) and DFT-B3LYP/CBS-Q (CBS-QB3) methods. In agreement with purely intuitive arguments, it was determined that the cis to trans barrier height is nearly 5.7–6.3 kcal mol − 1. In addition, the stability of rotation as function of competing dissociation pathways and also result of natural bond orbital analysis are discussed.