Highly functionalized pyrazolines from symmetric and asymmetric 1,2-disulfonylhydrazines: a combination of experimental and DFT perspectives
作者:Nasimeh Safari、Gholamhassan Imanzadeh、Roghayyeh Asgharzadeh、Seyyedeh Tahereh Hosseyni、Amir Nasser Shamkhali、Zahra Soltanzadeh
DOI:10.1007/s10593-021-02962-y
日期:2021.6
In this work, new pyrazole derivatives were prepared by one-pot three-component reaction emloying symmetric and asymmetric 1,2-disulfonyl-hydrazines, cyclohexyl isocyanide, and dialkyl acetylenedicarboxylates. Reactions with asymmetric 1,2-disulfonylhydrazines led to two regioisomers, which were distinguished by density functional theory calculations and the major isomer attributed to the energically more stable one.
本研究采用对称和不对称的 1,2-二磺酰肼、环己基异氰酸酯和乙炔二羧酸二烷基酯,通过一锅三组份反应制备了新的吡唑衍生物。与不对称 1,2-二磺酰基肼的反应产生了两种区域异构体,密度泛函理论计算对这两种异构体进行了区分,并认为主要异构体是能量更稳定的异构体。