Abstract: Using the B3LYP method of density functional theory, we investigated the chiral transition process of the phenylalanine (Phe) molecule in BNNT at the level of 6-31+G(d,p). We drew a complete reaction potential energy surface for chiral transition path of Phe molecule by finding structures of the extreme value points including the transition states and intermediates. The results show that the 12H atom on the chiral 1C atom of S-Phe@BNNT molecule transfers to the other side of the 1C atom via the 9O atom of carboxyl group as a bridge, and achieves the chiral enantiomer transition of Phe molecule from S-Phe@BNNT to R-Phe@BNNT.

Key words: chiral transition, phenylalanine molecule, transition state, BN nanotube