Cartesian coordinates
收藏Figshare2025-07-03 更新2026-04-08 收录
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https://figshare.com/articles/dataset/Cartesian_coordinates/29473952/1
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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=NO<sub>2</sub>, CN, CO<sub>2</sub>CH<sub>3</sub>, COCH<sub>3</sub>, SO<sub>2</sub>CH<sub>3</sub>, CONH<sub>2</sub>, H.M06-2X/aug-cc-pVTZ level: full mechanism for X=CN and X=H. Main intermediates and TS for X=NO<sub>2</sub>, CO<sub>2</sub>CH<sub>3</sub>, COCH<sub>3</sub>, SO<sub>2</sub>CH<sub>3</sub> and CONH<sub>2</sub>.M06-2X/def2SVT level: full mechanism for X=NO<sub>2</sub>, CO<sub>2</sub>CH<sub>3</sub>, COCH<sub>3</sub>, SO<sub>2</sub>CH<sub>3</sub> and CONH<sub>2</sub>.
提供机构：
Fleurat-Lessard, Paul
创建时间：
2025-07-03
