A DFT investigation of dissociation of nitrous acid,transformation of its monomeric isomers,their dimeric isomers,and dimerization |
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| Authors: | Vithaya Ruangpornvisuti |
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| Institution: | 1. Faculty of Science, Department of Chemistry, Supramolecular Chemistry Research Unit, Chulalongkorn University, Bangkok 10330, Thailand;2. Center for Petroleum, Petrochemicals and Advanced Materials, Chulalongkorn University, Bangkok 10330, Thailand |
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| Abstract: | The structure optimization of the monomeric isomers of the nitrous acid HONO, their cyclic dimers (HONO)2, and transition states of their transformations has been carried out using the density functional theory calculations at the B3LYP/6‐311++G(d,p) and B3LYP/aug‐cc‐pVQZ levels of theory. Three monomeric isomers (c, t, and z isomers) and six dimeric isomers (cc, ct, cz, tt, zz, and tz isomers) were found. Dissociation of the most stable of the HONO isomer (t isomer) was investigated and its rate constant was obtained at the UB3LYP/aug‐cc‐pVQZ level. Energetics, thermodynamic properties, rate, and equilibrium constants of the monomeric and dimeric isomerizations of the nitrous acid were obtained. Dimerization energies, enthalpies, and free energies of the dimeric isomers, (HONO)2 were also obtained. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 |
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| Keywords: | nitrous acid isomer dimerization thermodynamic properties rate constants equilibrium constants autoconversion |
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