External electric field effects on the σ-hole and lone-pair hole interactions of group V elements: a comparative investigation. Issue 7 (19th January 2021)

• Record Type: Journal Article
• 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.
• Is Part Of: RSC advances. Volume 11:Issue 7(2021)
• Page Start: 4022
• Page End: 4034
• Publication Date: 2021-01-19
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d0ra09765a
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : 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. 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, 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.