Investigation of anti-tumor (E)-3-X-oxindole via functionalization of C20 nano structure: A DFT approach

Mustafa M. Kadhim,Mohammad Reza Poor Heravi,Sarvin Mohammadi-Aghdam,Sepideh Habibzadeh,Bayan Azizi,Abdol Ghaffar Ebadi,Seyed Mohammad Shoaei

Computational and Theoretical Chemistry（2022）

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摘要

•Lack of the repulsion at exo TS held responsible for stereo-selectivity of cycloaddition.•The π aromatic stacking has significant destabilizing effect on the endo TS.•H—bonding and suitable interaction of exo TS in water leads to stereo-selective cycloaddition.

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关键词

Fullerene,Cycloaddition,Oxindole,Solvent

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