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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >On Conformation and Hydrogen Bonding in Vigabatrin Amino Acid Molecule
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On Conformation and Hydrogen Bonding in Vigabatrin Amino Acid Molecule

机译：Vigabatrin氨基酸分子的构象和氢键

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摘要

Structure and stability of 285 conformers of the vigabatrin molecule in the gas phase have been obtained by using two combined approaches of conformr search. The first approach consisted of the successive recurrent scanning of all the dihedral angles in the molecule, at the semiempirical AM1 and the ab initio HF/6-31G levels. The second approach involved the identification of conformers of vigabatrin through the use of a Monte Carlo search coupled with molecular mechanics. the structures formed by using the two kinds of searches were grouped into classes corresponding to defined carbon backbone arrangement and further optimized at the HF/6-311 ++G level. For each conformer, if a hydrogen donor-acceptor distance was smaller than ca. 3 A, the hydrogen bond analysis using the atoms in molecules (AIM) method was applied by using the MP2/6=311 ++G electron density. A new intramolecular NH…C hydrogen bonding was found. The selected conformers, being those of the lowest energy in each class and representatives for all kinds of hydrogen bonds, were further optimized at the MP2 level. Parameters of the hydrogen bonds were tabulated, compared, and discussed.
机译：通过使用两种组合的构象异构搜索方法，已经获得了气相中gagabatrin分子285个构象异构体的结构和稳定性。第一种方法包括以半经验AM1和从头算HF / 6-31G的水平对分子中所有二面角进行连续循环扫描。第二种方法涉及通过使用蒙特卡洛搜索结合分子力学来鉴定维加巴肽的构象体。通过两种搜索方法形成的结构被分为与定义的碳主链排列相对应的类别，并在HF / 6-311 ++ G水平上进一步优化。对于每个构象异构体，如果氢供体-受体距离小于ca。在图3A中，通过使用MP2 / 6 = 311 ++ G电子密度来应用使用分子中原子的氢键分析（AIM）方法。发现了一个新的分子内NH…C氢键。所选的构象异构体是每一类中能量最低的异构体，并且是各种氢键的代表，已在MP2级别上进一步优化。将氢键的参数制成表格，进行比较和讨论。

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