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Theoretical study on the solvent effect of the nitrosyl cation (NO + ) generating reaction
Author(s) -
Lian Peng,
Lai WeiPeng,
Cai HuaQiang,
Qiu Shaojun,
Wang BoZhou,
Lv Jian,
Xue YongQiang
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22877
Subject(s) - chemistry , polarizable continuum model , solvent , acetonitrile , solvent effects , tetrahydrofuran , polarizability , kinetic energy , polar , computational chemistry , benzene , basis set , thermodynamics , density functional theory , organic chemistry , molecule , physics , quantum mechanics , astronomy
Nitrosyl cation (NO + ) generating reaction HONO + H + → 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. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011