Citation: Hua Liang JIANG, Quan LI, Kai Xian CHEN, Yun TANG, Xu SHEN, Ru Yun JI, Yu Yuan XIE. MOLECULAR MECHANICAL AND QUANTUM CHEMICAL CALCULATION ON ACYLATION REACTIVITY FOR 1-(NITRO SUBSTITUTED ANILINO)-4-SUBSTITUTED-2, 6-PIPERAZINEDIONES[J]. Chinese Chemical Letters, ;1995, 6(8): 691-694. shu

MOLECULAR MECHANICAL AND QUANTUM CHEMICAL CALCULATION ON ACYLATION REACTIVITY FOR 1-(NITRO SUBSTITUTED ANILINO)-4-SUBSTITUTED-2, 6-PIPERAZINEDIONES

shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 200031

Received Date: 4 April 1995

Fund Project: This work was supported financially by National Natural Science Foundation of China.

Molecular mechanical and quantum chemical methods were used to calculate the conformational and electronic structures of the template molecules of (nitro substituted anilino)-4-substituted-2, 6-piperazinediones.With the calculation results we explained the acylation reactivity of title compounds satisfactorily.
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