CAJ | 학술논문

采用密度泛函理论，对CH3 SH与OH的反应机理进行了量子化学研究。基于B3LYP／6－311＋＋G（ d， p）水平，找到了三条可能的反应通道。结果表明：在需要克服能垒的通道中，巯基上氢抽提在动力学和热力学上最有利，活化能为2.7 kJ／mol，低于甲基上的氢抽提通道；而对于不需要克服能垒的通道，产物CH3 S（ OH） H的能量较高，不如前两种通道产物稳定。
채용밀도범함이론，대CH3 SH여OH적반응궤리진행료양자화학연구。기우B3LYP／6－311＋＋G（ d， p）수평，조도료삼조가능적반응통도。결과표명：재수요극복능루적통도중，구기상경추제재동역학화열역학상최유리，활화능위2.7 kJ／mol，저우갑기상적경추제통도；이대우불수요극복능루적통도，산물CH3 S（ OH） H적능량교고，불여전량충통도산물은정。
A quantum chemical investigation on the reaction mechanism of CH3 SH with OH has been performed using density function theory (DFT ).Based on B3LYP/6-311++G( d, p) calculations, three possible pathways have been found.Comparing to the H-shift of methyl, the results indicated that the H-shift of sulfydryl should be the main pathway with a lower energy barrier of 2.7 kJ/mol.This pathway was beneficial not only in thermodynamics but also in kinetics.However, the channel involving a barrierless addition gave over to CH3 S( OH) H, which was not so stable owing to the higher energy.