Cartesian coordinates for SEAr Pyrroline + Thiophenes
收藏Figshare2025-07-03 更新2026-04-28 收录
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资源简介：
Structures involved in the mechanism of the aromatic electrophilic substitution of pyrroline and 2-methoxy-3-X-5-nitrothiophene derivatives, with X=NO2, CN, CO2CH3, COCH3, SO2CH3, CONH2, H.M06-2X/aug-cc-pVTZ level: full mechanism for X=CN and X=H. Main intermediates and TS for X=NO2, CO2CH3, COCH3, SO2CH3 and CONH2.M06-2X/def2SVT level: full mechanism for X=NO2, CO2CH3, COCH3, SO2CH3 and CONH2.
创建时间：
2025-07-03
