Theoretical Investigations of the Chiral Transition of α‑Amino Acid Confined in Various Sized Armchair Boron–Nitride Nanotubes
journal contributionposted on 31.01.2017 by Zuocheng Wang, Yan Fang Liu, Honyan Yan, Hua Tong, Zemin Mei
Any type of content formally published in an academic journal, usually following a peer-review process.
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–1, 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.