Theoretical Study of the Reaction Mechanism for SiF2 Radical with HNCO 


Vol. 34,  No. 12, pp. 3738-3742, Dec.  2013
10.5012/bkcs.2013.34.12.3738


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  Abstract

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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  Cite this article

[IEEE Style]

L. Hou, B. Wu, C. Kong, Y. Han, D. Chen, L. Gao, "Theoretical Study of the Reaction Mechanism for SiF2 Radical with HNCO," Bulletin of the Korean Chemical Society, vol. 34, no. 12, pp. 3738-3742, 2013. DOI: 10.5012/bkcs.2013.34.12.3738.

[ACM Style]

Li-Jie Hou, Bo-Wan Wu, Chao Kong, Yan-Xia Han, Dong-Ping Chen, and Li-Guo Gao. 2013. Theoretical Study of the Reaction Mechanism for SiF2 Radical with HNCO. Bulletin of the Korean Chemical Society, 34, 12, (2013), 3738-3742. DOI: 10.5012/bkcs.2013.34.12.3738.

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ISSN(Print) 0253-2964
ISSN(Online) 1229-5949