Theoretical Study of the Reaction Mechanism for SiF2 Radical with HNCO

Bulletin of the Korean chemical society

Bo-Wan Wu¹  Yan-Xia Han¹  Li-Guo Gao¹  Li-Jie Hou¹  Chao Kong¹  Dong-Ping Chen¹ 

关键词: SiF2 radical;    Isocyanic acid;    Reaction mechanism;    AIM;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown