naa a22 4500 510734251 CHVBK 20180411083004.0 cr unu---uuuuu 180411e20130701xx s 000 0 eng 10.1007/s12039-013-0432-8 doi (NATIONALLICENCE)springer-10.1007/s12039-013-0432-8 Analysis of torsional barrier height of HSNO as the simplest S-nitrosothiol [Elektronische Daten] [REZA FAZAELI, MOHAMMAD SOLIMANNEJAD, ABDOLVAHAB SEIF] 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 kcalmol − 1. In addition, the stability of rotation as function of competing dissociation pathways and also result of natural bond orbital analysis are discussed. Graphical Abstract Results of G2, CBS-Q and CBS-QB3 calculations on the torsional dissociation and rotation barrier of HSNO are presented. It was determined that the cis to trans barrier height is nearly 5.7-6.3 kcal mol − 1. HSNO torsional potential correlated very well with a potential function, represented by nine terms truncated Fourier series. Indian Academy of Sciences, 2013 Gaussian-2 (G2) nationallicence CBS-Q nationallicence CBS-QB3 nationallicence torsional barrier nationallicence thionitrous acid (HSNO) nationallicence FAZAELI REZA Modeling and Optimization Research Center in Science and Engineering, South Tehran Branch, Islamic Azad University, P.O. Box 11365-4435, Tehran, Iran aut SOLIMANNEJAD MOHAMMAD Quantum Chemistry Group, Department of Chemistry, Faculty of Sciences, Arak University, 38156-8-8349, Arak, Iran aut SEIF ABDOLVAHAB Quantum Chemistry Group, Department of Chemistry, Faculty of Sciences, Arak University, 38156-8-8349, Arak, Iran aut Journal of Chemical Sciences Springer India 125/4(2013-07-01), 913-917 0974-3626 125:4<913 2013 125 12039 https://doi.org/10.1007/s12039-013-0432-8 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0432-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- FAZAELI REZA Modeling and Optimization Research Center in Science and Engineering, South Tehran Branch, Islamic Azad University, P.O. Box 11365-4435, Tehran, Iran aut NATIONALLICENCE 700 1- SOLIMANNEJAD MOHAMMAD Quantum Chemistry Group, Department of Chemistry, Faculty of Sciences, Arak University, 38156-8-8349, Arak, Iran aut NATIONALLICENCE 700 1- SEIF ABDOLVAHAB Quantum Chemistry Group, Department of Chemistry, Faculty of Sciences, Arak University, 38156-8-8349, Arak, Iran aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer India 125/4(2013-07-01), 913-917 0974-3626 125:4<913 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer