External electric field effects on the σ-hole and lone-pair hole interactions of group V elements: a comparative investigation.

ABSTRACT: σ-hole and lone-pair (lp) hole interactions of trivalent pnicogen-bearing (ZF₃) compounds were comparatively scrutinized, for the first time, under field-free and external electric field (EEF) conditions. Conspicuously, the sizes of the σ-hole and lp-hole were increased by applying an EEF along the positive direction, while the sizes of both holes decreased through the reverse EEF direction. The MP2 energetic calculations of ZF₃⋯FH/NCH complexes revealed that σ-holes exhibited more impressive interaction energies compared to the lp-holes. Remarkably, the strengths of σ-hole and lp-hole interactions evolved with the increment of the positive value of the considered EEF; i.e., the interaction energy increased as the utilized EEF value increased. Unexpectedly, und

SUBMITTER: Ibrahim MAA 

PROVIDER: S-EPMC8694126 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature