A density functional investigation of the reaction mechanism of H2O + HCNO |
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| Authors: | Dan Mu Wei‐Xin Kong Song Wang |
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| Affiliation: | 1. Department of Chemistry, Zaozhuang University, Shandong 277160, China;2. Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China |
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| Abstract: | A theoretical investigation of the H2O + HCNO reaction, which is carried out by means of CCSD(T)/6‐311G(d,p)//B3LYP/6‐311G(d,p)+ZPVE computational method to determine a set of reasonable pathways, there are seven product pathways, P i with i = 1 , 2 , …, 7 are involved. It is shown that P 1 (H2O + NCOH), P 2 (CO + NH2 + OH), P 4 (HCN + HO2 + H), and P 6 (CO + NH2OH) are the major product channels; and P 7 (HOC + H2 + NO) is the minor product channels, whereas the other channels for P 3 (HNO + HCOH) and P 5 (HNO + H2CO) are very minor, the minor product channels. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 |
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| Keywords: | theoretical investigation DFT reaction mechanism |
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