Controlling Achiral and Chiral Properties with an Electric Field: A Next-Generation QTAIM Interpretation

We used the recently introduced stress tensor trajectory U-sigma space construction within the framework of next-generation quantum theory of atoms in molecules (NG-QTAIM) for a chirality investigation of alanine when subjected to a non-structurally distorting electric field. The resultant sliding of the axial-bond critical point (BCP) responded significantly, up to twice as much, in the presence of the applied electric field in comparison to its absence. The bond flexing, a measure of bond strain, was always lower by up to a factor of four in the presence of the electric field, depending on its direction and magnitude. An achiral character of up to 7% was found for alanine in the presence of the applied electric field. The achiral character was entirely absent in the presence of the lowest value of the applied electric field. Future applications, including molecular devices using left and right circularly polarized laser pulses, are briefly discussed.

Automated summary

In this study, the chirality of alanine under a non-structurally distorting electric field was investigated using the stress tensor trajectory U-sigma space construction within the NG-QTAIM framework. The results showed that the sliding of the BCP and bond flexing significantly increased in the presence of the electric field, while the achiral character of alanine was observed.