Wang Zuocheng, Liu Yan Fang, Yan Honyan, Tong Hua, Mei Zemin
The Department of Physics, Baicheng Normal University , Baicheng 137000, P.R. China.
The Institute of Theoretical and Computational Research, Baicheng Normal University , Baicheng 137000, P.R. China.
J Phys Chem A. 2017 Mar 2;121(8):1833-1840. doi: 10.1021/acs.jpca.7b00079. Epub 2017 Feb 14.
We computationally study the chiral transition process of the α-Ala molecule under confined different sizes of armchair SWBNNTs to explore the confinement effect. We find that the influence of a confinement environment (in armchair SWBNNTs) on the α-Ala molecule would lead to different reaction pathways. Meanwhile, the preferred reaction pathway is also different in various sizes of armchair SWBNNTs, and their energy barriers for the rate-limiting step decrease rapidly with the decreasing of the diameters of the nanotubes. It is obvious that significant decrease of the chiral transition energy barrier occurs compared with the isolated α-Ala molecule chirality conversion mechanism, by ∼15.6 kcal mol, highlighting the improvement in the activity the enantiomers of α-Ala molecule. We concluded that the confinement environment has a significant impact at the nanoscale on the enantiomer transformation process of the chiral molecule.
我们通过计算研究了α-丙氨酸分子在不同尺寸的扶手椅型单壁硼氮纳米管（SWBNNTs）受限环境下的手性转变过程，以探究受限效应。我们发现，受限环境（扶手椅型SWBNNTs中）对α-丙氨酸分子的影响会导致不同的反应路径。同时，在不同尺寸的扶手椅型SWBNNTs中，优选的反应路径也不同，并且它们限速步骤的能垒随着纳米管直径的减小而迅速降低。显然，与孤立的α-丙氨酸分子手性转化机制相比，手性转变能垒显著降低，约为15.6千卡/摩尔，突出了α-丙氨酸分子对映体活性的提高。我们得出结论，受限环境在纳米尺度上对手性分子的对映体转化过程具有显著影响。
