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Theoretical study on the solvent effect of the nitrosyl cation (NO+) generating reaction

✍ Scribed by Peng Lian; Wei-Peng Lai; Hua-Qiang Cai; Shaojun Qiu; Bo-Zhou Wang; Jian Lv; Yong-Qiang Xue

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
736 KB
Volume
111
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Nitrosyl cation (NO^+^) generating reaction HONO + H^+^ β†’ NO^+^ + H~2~O has been theoretically investigated by B3LYP and high‐electron‐correlation QCISD methods with 6‐31G (d,p) basis set. The solvent effects on the geometries, reaction path properties, energies, thermodynamic, and kinetic characters in four solvents (benzene, tetrahydrofuran, acetonitrile, and water) have been calculated using self‐consistent reaction field (SCRF) approach with the polarizable continuum model (PCM). The results show that the activation energy barriers and the relative energies of the products are decreased with increase of the polarities of the solvents, and the reaction is favored in polar solvents thermodynamically and kinetically. Β© 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

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