采用密度泛函理论系统表征苷氨酸构象体的研究(英文)

Systematic Characterization of Glycine Conformers via Density Functional Theory

采用密度泛函理论,B3LYP/6-311+G**模型化学,计算绘制苷氨酸分子内三个键转动产生的三个自由度的势能面,用于准确和系统表征苷氨酸所有的构象异构体.从势能面上,取得了总共14个苷氨酸构象异构体,其中包括取得一个新的苷氨酸构象异构体.研究所有的苷氨酸构象异构体之间相互转换,并且探讨了苷氨酸构象异构体的对称性问题.

Density Functional Theory at the B3LYP/6 -311 ＋ G^＊＊ model chemistry in primary was used to map the potential energy surfaces （PESes） of glycine over three internal rotational degrees of freedom in order to accurately and systemically characterize all glycine conformers. From the PESes, a total of fourteen glycine conformers, including a new conformer, were found. Then, have explored the conformer interconversion among all glycine conformers, and discussed some arguments about glycine conformers＇ symmetries.