A density functional theory and information-theoretic approach study of chiral molecules in external electric fields

摘要

The effect of external electric fields and chirality are two important chemical concepts. In this work, we combine the two and consider behaviors of chiral molecules in external electric fields. A total of 74 pairs of enantiomers with one chiral center have been examined. We unveil that substantial changes in molecular structure, electron distribution, frontier orbitals and chemical reactivity were observed. Employing density functional theory and information-theoretic approach, strong linear relationships have been obtained. This work provides new understandings about the effect of external electric fields in transforming chemical reactivity from a novel theoretical and computational perspective.