A theoretical study of epibatidine
A theoretical study of epibatidine
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DOI：
10.1039/a806255b
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发表时间：
1998-12-01
期刊：
影响因子：
--
通讯作者：
Goya, P
中科院分区：
文献类型：
--
作者：
Campillo, N;Páez, JA;Goya, P
使用分子力学（CVFF 和 CFF91）、半经验（AM1）和从头算（RHF/6-31G* 和 B3LYP/6-31G*）方法对皮巴替丁的构象特征及其质子化形式进行了理论研究。中性分子有六个最小值，质子化分子有四个最小值，它们之间有小的旋转势垒。最小值的稳定性已使用 AIM 方法进行了解释。最后，使用 CIAO 方法计算了所发现的不同构象异构体的 NMR 屏蔽，并用于分配一些模糊的实验信号。
A theoretical study of the conformational profile of epibatidine and its protonated form has been carried out using molecular mechanics (CVFF and CFF91), semiempirical (AM1) and ab initio (RHF/6-31G* and B3LYP/6-31G*) methods. Six minima have been found for the neutral molecule and four for the protonated one with small rotational barriers between them. The stability of the minima has been explained using the AIM methodology. Finally, the NMR shieldings of the different conformers found have been calculated with the CIAO method and used to assign some of the ambiguous experimental signals.