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A density functional investigation of the reaction mechanism of H 2 O + HCNO
Author(s) -
Mu Dan,
Kong WeiXin,
Wang Song
Publication year - 2011
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.22745
Subject(s) - chemistry , minor (academic) , product (mathematics) , computational chemistry , density functional theory , quantum chemical , medicinal chemistry , molecule , organic chemistry , mathematics , humanities , philosophy , geometry
A theoretical investigation of the H 2 O + 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 (H 2 O + NCOH), P 2 (CO + NH 2 + OH), P 4 (HCN + HO 2 + H), and P 6 (CO + NH 2 OH) are the major product channels; and P 7 (HOC + H 2 + NO) is the minor product channels, whereas the other channels for P 3 (HNO + HCOH) and P 5 (HNO + H 2 CO) are very minor, the minor product channels. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011