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Theoretical studies on the reaction mechanism of CH 2 CH radical with HNCO
Author(s) -
Li LaiCai,
Zheng Yan,
Zha Dong,
Tian AnMin,
Xu MingHou
Publication year - 2006
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.20917
Subject(s) - density functional theory , chemistry , transition state , hydrogen atom , computational chemistry , reaction mechanism , quantum chemical , mechanism (biology) , hydrogen , atom (system on chip) , quantum , molecule , physics , quantum mechanics , organic chemistry , catalysis , computer science , embedded system , alkyl
The reaction mechanism of CH 2 CH radical with HNCO has been investigated systematically by density functional theory (DFT). The geometries and harmonic frequencies of reactants, intermediates, transition states, and products have been optimized with the B3LYP at different levels. At the same time, AIM is performed to calculate the charge density of some bonding critical points and the charges of some atoms. Nine feasible reaction pathways have been investigated. The results indicated that the main pathway is CH 2 CH + HNCO → IMA1 → TSA1 → CH 2 CH 2 + NCO, which is characterized by hydrogen atom transferring. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006