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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 12
BKCSDE 34(12)
December 20, 2013 

Theoretical Study of the Reaction Mechanism for SiF2 Radical with HNCO
Li-Jie Hou*, Bo-Wan Wu, Chao Kong, Yan-Xia Han, Dong-Ping Chen, Li-Guo Gao
SiF2 radical, Isocyanic acid, Reaction mechanism, AIM
The reaction mechanism of SiF2 radical with HNCO has been investigated by the B3LYP method of density functional theory(DFT), while the geometries and harmonic vibration frequencies of reactants, intermediates, transition states and products have been calculated at the B3LYP/6-311++G** level. To obtain more precise energy result, stationary point energies were calculated at the CCSD(T)/6-311++G**//B3LYP/6-311++G** level. SiF2+HNCO→IM3→TS5→IM4→TS6→OSiF2CNH(P3) was the main channel with low potential energy, OSiF2CNH was the main product. The analyses for the combining interaction between SiF2 radical and HNCO with the atom-in-molecules theory (AIM) have been performed.
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