THEORETICAL RESEARCH ON THE MULTI-CHANNEL REACTION MECHANISM AND KINETICS OF HNCS WITH OH

We presented a theoretical study on the detailed reaction mechanism and kinetics of the HNCS molecule with the OH-. The barrierless minimum energy path and the most favorable entrance channel have been determined by study the thermodynamic and kinetic characters of the channel with low energy barrie...

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Bibliographic Details
Published inQuímica Nova Vol. 40; no. 10; pp. 1137 - 1140
Main Authors Li-Jie Hou, Bo-Wan Wu, Yan-Xia Han, Chao Kong, Li-Guo Gao
Format Journal Article
LanguageEnglish
Published Sociedade Brasileira de Química
Subjects
equilibrium constant
hydroxide ion
isothiocyanic acid
mechanism
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Summary:We presented a theoretical study on the detailed reaction mechanism and kinetics of the HNCS molecule with the OH-. The barrierless minimum energy path and the most favorable entrance channel have been determined by study the thermodynamic and kinetic characters of the channel with low energy barrier. The B3LYP/6-311++G** method was employed for all the geometrical optimizations and a multi-level extrapolation method based on the G3 energies was employed for further energy refinements. In addition, the analysis of the combining interaction between hydroxide ion and HNCS was performed by natural bond orbitals (NBO) analysis. The calculation results indicated that the reaction of OH- with HNCS had four channels, and the channel of H-atom in HNCS direct extraction to OH- (OH-+HNCS→IM1→TS3→IM4→P2(SCN- +H2O)) in singlet state was the main channel with the low potential energy and high equilibrium constant and reaction rate constant. SCN- and H2O were main products.
ISSN:1678-7064
DOI:10.21577/0100-4042.20170106