The electronic structures of 17 perchlorofluoroolefins and perfluoroolefins were calculated using the MNDO method.Based on these calculations combined with the perturbation theory,a good structure-reactivity relations...The electronic structures of 17 perchlorofluoroolefins and perfluoroolefins were calculated using the MNDO method.Based on these calculations combined with the perturbation theory,a good structure-reactivity relationship of perchlorofluoroolefins has been established.In the case of internal ole- fins,the direction of nucleophilic attack is governed not only by the perturbation energy of the ground state,but also by the stability of the anionic intermediate and the activation energy of the reaction.展开更多
DFT/B3LYP/6-311G＋（d,p） basis set including solvent effect was first used to calculate a set of molecular descriptors of 55 phenylalkylamine and 20 tryptamine compounds with hallucinogenic activity. Four quantitativ...DFT/B3LYP/6-311G＋（d,p） basis set including solvent effect was first used to calculate a set of molecular descriptors of 55 phenylalkylamine and 20 tryptamine compounds with hallucinogenic activity. Four quantitative structure-activity relationship （QSAR） models of the hallucinogenic activity for phenylalkylamines and tryptamines were obtained by employing multiple linear regression （MLR） method. The QSAR analysis indicated that electron-related descriptors were major contributors to the hallucinogenic activities of phenylalkylamines and tryp- tamines. In addition, electron-unrelated descriptors have some impact on the hallucinogenic activities of phenylal- kylamines. Based on the results of QSAR study, a novel Conformation Complementary Judgement, Transformation and Induction （CCJTI） model had been proposed to explain different action mechanisms of phenylalkylamines and tryptamines with their target receptors. It was concluded that phenylalkylamines might combine with receptor by electronic effect, but steric factor could affect it also, whereas tryptamines could act only through the electronic effect.展开更多
基金Part Ⅶ was published in Tetrahedron Letter,31,1307 (1990).
文摘The electronic structures of 17 perchlorofluoroolefins and perfluoroolefins were calculated using the MNDO method.Based on these calculations combined with the perturbation theory,a good structure-reactivity relationship of perchlorofluoroolefins has been established.In the case of internal ole- fins,the direction of nucleophilic attack is governed not only by the perturbation energy of the ground state,but also by the stability of the anionic intermediate and the activation energy of the reaction.
基金Project supported by the Natural Science Foundation of Shanxi Province （No. 2007011025） and Scientific Research Foundation for the Returned Overseas Chinese Scholars of Shanxi Province.
文摘DFT/B3LYP/6-311G＋（d,p） basis set including solvent effect was first used to calculate a set of molecular descriptors of 55 phenylalkylamine and 20 tryptamine compounds with hallucinogenic activity. Four quantitative structure-activity relationship （QSAR） models of the hallucinogenic activity for phenylalkylamines and tryptamines were obtained by employing multiple linear regression （MLR） method. The QSAR analysis indicated that electron-related descriptors were major contributors to the hallucinogenic activities of phenylalkylamines and tryp- tamines. In addition, electron-unrelated descriptors have some impact on the hallucinogenic activities of phenylal- kylamines. Based on the results of QSAR study, a novel Conformation Complementary Judgement, Transformation and Induction （CCJTI） model had been proposed to explain different action mechanisms of phenylalkylamines and tryptamines with their target receptors. It was concluded that phenylalkylamines might combine with receptor by electronic effect, but steric factor could affect it also, whereas tryptamines could act only through the electronic effect.
