TY - DATA T1 - THEORETICAL RESEARCH ON THE MULTI-CHANNEL REACTION MECHANISM AND KINETICS OF HNCS WITH OH- PY - 2017/12/27 AU - Li-Jie Hou AU - Bo-Wan Wu AU - Yan-Xia Han AU - Chao Kong AU - Li-Guo Gao UR - https://scielo.figshare.com/articles/dataset/THEORETICAL_RESEARCH_ON_THE_MULTI-CHANNEL_REACTION_MECHANISM_AND_KINETICS_OF_HNCS_WITH_OH-/5734284 DO - 10.6084/m9.figshare.5734284.v1 L4 - https://ndownloader.figshare.com/files/10091265 L4 - https://ndownloader.figshare.com/files/10091268 L4 - https://ndownloader.figshare.com/files/10091277 L4 - https://ndownloader.figshare.com/files/10091283 L4 - https://ndownloader.figshare.com/files/10091292 KW - hydroxide ion KW - isothiocyanic acid KW - mechanism KW - equilibrium constant N2 - 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. ER -