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

σ-hole and lone-pair (lp) hole interactions of trivalent pnicogen-bearing (ZF 3 ) 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 th...

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Bibliographic Details
Published in:RSC advances 2021-01, Vol.11 (7), p.422-434
Main Authors: Ibrahim, Mahmoud A. A, Saad, Sherif M. A, Al-Fahemi, Jabir H, Mekhemer, Gamal A. H, Ahmed, Saleh A, Shawky, Ahmed M, Moussa, Nayra A. M
Format: Article
Language:English
Subjects:
Chemistry
Electric fields
Phosphorus
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Summary:σ-hole and lone-pair (lp) hole interactions of trivalent pnicogen-bearing (ZF 3 ) 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 ZF 3 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, under field-free conditions, nitrogen-bearing complexes showed superior strength for their lp-hole interactions than phosphorus-bearing complexes. However, the reverse picture was exhibited for the interaction energies of nitrogen- and phosphorus-bearing complexes interacting within lp-holes by applying the high values of a positively directed EEF. These results significantly demonstrate the crucial influence of EEF on the strength of σ-hole and lp-hole interactions, which in turn leads to an omnipresent enhancement for variable fields, including biological simulations and material science. σ-hole and lone-pair (lp) hole interactions of trivalent pnicogen-bearing compounds were comparatively investigated under field-free and external electric field (EEF) conditions.
ISSN:2046-2069
2046-2069
DOI:10.1039/d0ra09765a