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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >On the Electronic Structure of Cocaine and its Metabolites
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On the Electronic Structure of Cocaine and its Metabolites

机译：关于可卡因及其代谢物的电子结构

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摘要

This work aims at describing the electronic features of cocaine and how they are modified by the different substituents present in its metabolites. The QTAIM analysis of B3LYP and MP2 electron densities obtained with the 6-311++G** 6d basis set for cocaine and its principal metabolites indicates: (i) its positive charge is shared among the amino hydrogen, those of the methylamino group, and all of the hydrogens attached to the bicycle structure; (ii) the zwitterionic structure of benzoylecgonine can be described as two partial charges of 0.63 au, the negative one shared by the oxygens of the carboxylate group, whereas the positive charge is distributed among all the hydrogens that bear the positive charge in cocaine; (iii) its hydrogen bond is strengthened in the derivatives without benzoyloxy group and is also slightly strengthened as the size of the alkyl ester group at position 2 increases.
机译：这项工作旨在描述可卡因的电子特征，以及它们如何被其代谢物中存在的不同取代基修饰。用6-311 ++ G ** 6d可卡因及其主要代谢物的6d基集获得的B3LYP和MP2电子密度的QTAIM分析表明：（i）其正电荷在氨基氢，甲基氨基基团中共享，所有氢都附着在自行车结构上; （ii）苯甲酰基芽子碱的两性离子结构可描述为两个0.63 au的部分电荷，负电荷由羧酸根基团的氧共享，而正电荷分布在可卡因中所有带有正电荷的氢中; （iii）在不具有苯甲酰氧基的衍生物中，其氢键得到增强，并且随着位置2处烷基酯基团的尺寸增加，其氢键也略有增强。

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