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在气相及甲苯、氯仿、乙腈和水等溶剂中对２，６－二巯基吡啶及其硫酮式互变异构体进行了ＨＦ／６－３１Ｇ＊＊水平上的优化，其中溶液中的计算采用Ｏｎｓａｇｅｒ自洽反应场（ＳＣＲＦ）模型．探讨了溶剂对体系几何结构和能量的影响．结果表明：溶剂的存在与极性的增加有利于平衡体系中硫酮式异构体的存在
The 2,6-dimercaptopyridine and its thioketal tautomers were optimized at the HF / 6-31G ** level in the gas phase and in solvents such as toluene, chloroform, acetonitrile and water, where the calculation in solution The Onsager self-consistent reaction field (SCRF) model was used. The influence of solvent on the geometry and energy of the system was discussed. The results show that the existence of solvent and the increase of polarity are beneficial to the existence of thioketal isomers in the equilibrium system