Density functional theoretical study on the reaction mechanism of HNCS with SiHF radical

• Published in: Computational and theoretical chemistry 2015-01, Vol.1051, p.57-61
• Main Authors: Hou, Li-Jie, Wu, Bo-Wan, Han, Yan-Xia, Kong, Chao, Chen, Dong-Ping, Gao, Li-Guo
• Format: Article
• Language: English
• Subjects: AIM; Isothiocyanic acid; Reaction mechanism; SiHF radical
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2014.10.037

H-atom transfer channel is the major reaction channel no matter in the dynamics and thermodynamics. [Display omitted] •The reaction mechanism of HNCS with SiHF radical has been investigated at the B3LYP/6-311++G∗∗ level.•Stationary point energies were calculated at the G3 level.•We study the thermodynamic and kinetic characters.•The analyses for the combining interaction between HNCS and SiHF radical with AIM was performed. The reaction mechanism of HNCS with SiHF radical 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 G3 level. In temperature range of 100–1500K, the statistical thermodynamics and Eyring transition state theory with Winger correction are used to study the thermodynamic and kinetic characters of the channel with low energy barrier at 1.0Atm. HNCS+SiHF→IM1→TS1→SiFNHCHS(P1) was the main channel with low potential energy, SiFNHCHS was the main product. The analyses for the combining interaction between HNCS and SiHF radical with the atom-in-molecules theory (AIM) have been performed.