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Theoretical Investigations of the Chiral Transition of α‑Amino Acid Confined in Various Sized Armchair Boron–Nitride Nanotubes
journal contribution
posted on 2017-01-31, 00:00 authored by Zuocheng Wang, Yan Fang Liu, Honyan Yan, Hua Tong, Zemin MeiWe
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.