10.1021/acs.jpca.7b00079.s001
Zuocheng Wang
Zuocheng
Wang
Yan Fang Liu
Yan Fang
Liu
Honyan Yan
Honyan
Yan
Hua Tong
Hua
Tong
Zemin Mei
Zemin
Mei
Theoretical Investigations of the Chiral Transition
of α‑Amino Acid Confined in Various Sized Armchair Boron–Nitride
Nanotubes
American Chemical Society
2017
enantiomer transformation process
rate-limiting step decrease
chiral transition energy barrier
α- Ala molecule
chiral transition process
pathway
armchair SWBNNTs
confinement environment
α- Ala molecule chirality conversion mechanism
2017-01-31 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Theoretical_Investigations_of_the_Chiral_Transition_of_Amino_Acid_Confined_in_Various_Sized_Armchair_Boron_Nitride_Nanotubes/4650322
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<sup>–1</sup>, 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.