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http://dx.doi.org/10.5012/bkcs.2013.34.12.3738

Theoretical Study of the Reaction Mechanism for SiF2 Radical with HNCO  

Hou, Li-Jie (School of Chemistry & Chemical Engineering, Longdong University)
Wu, Bo-Wan (School of Chemistry & Chemical Engineering, Longdong University)
Kong, Chao (School of Chemistry & Chemical Engineering, Longdong University)
Han, Yan-Xia (School of Chemistry & Chemical Engineering, Longdong University)
Chen, Dong-Ping (School of Chemistry & Chemical Engineering, Longdong University)
Gao, Li-Guo (School of Chemistry & Chemical Engineering, Yulin University)
Publication Information
Bulletin of the Korean Chemical Society / v.34, no.12, 2013 , pp. 3738-3742 More about this Journal
Abstract
The reaction mechanism of $SiF_2$ 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. $SiF_2+HNCO{\rightarrow}IM3{\rightarrow}TS5{\rightarrow}IM4{\rightarrow}TS6{\rightarrow}OSiF_2CNH(P3)$ was the main channel with low potential energy, $OSiF_2CNH$ was the main product. The analyses for the combining interaction between $SiF_2$ radical and HNCO with the atom-in-molecules theory (AIM) have been performed.
Keywords
$SiF_2$ radical; Isocyanic acid; Reaction mechanism; AIM;
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