Molecular Orbital Consideration of the Conformation and Biological Activities of Medical Drug, N,N-Diethyl-m-toluamide

[摘要] N,N-Diethyl-m-toluamide is the active ingredient in insect repellant against malaria mosquito. It is remarkable that if the methyl group is in either of the other isomeric positions(ortho or para) the compound is ineffective as an insect repellant. Semiempirical quantum mechanical treatment are applied to these molecules to explain the difference, using the extended Huckel theory, the theoretical predictions for the preferred conformation are compared with experimental results.

[学科分类] 化学（综合）