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- W1998199385 abstract "Nitrosyl cation (NO+) generating reaction HONO + H+ → NO+ + H2O 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" @default.
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- W1998199385 date "2010-10-06" @default.
- W1998199385 modified "2023-09-24" @default.
- W1998199385 title "Theoretical study on the solvent effect of the nitrosyl cation (NO+ ) generating reaction" @default.
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- W1998199385 doi "https://doi.org/10.1002/qua.22877" @default.
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