关键词: 手性转变, 过渡态, 手性, 天冬酰胺

Abstract: Based on the density functional theory, we investigated the chiral transition process of the asparagine molecule in 1F-MOL at the level of ONIOM (CAM-B3LYP/6-31G(-d,p-): UFF) basis set. We drew a complete chiral transition path reaction potential energy surface by finding the structures of the extreme value points including the transition states and intermediates, and analyzed the geometric and electronic structure properties of extreme value points. The results show that the hy
drogen atom on the chiral carbon atom of Sasparagine molecule can transfer to the other side of the carbon atom via the oxygen atoms of carboxyl group as
a bridge, and achieve the chiral transition of asparagine molecule from Stype to Rtype. The maximum reaction energy barrier is 321361 2 kJ/mol, which comes  from the second transition state TS₁-R-Asn@1FMOL.

Key words: chiral transition, asparagine, transition state, chirality