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A Computational Investigation of Unconventional Lone‐Pair Hole Interactions of Group V–VIII Elements
Author(s) -
Ibrahim Mahmoud A. A.,
Telb Ebtisam M. Z.
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201900603
Subject(s) - chalcogen , lone pair , lewis acids and bases , halogen , chemistry , crystallography , group (periodic table) , main group element , base (topology) , molecule , computational chemistry , atoms in molecules , stereochemistry , transition metal , mathematics , catalysis , organic chemistry , mathematical analysis , alkyl
Abstract For the first time, unconventional lone‐pair (lp) hole interactions were uncovered in chalcogen⋅⋅⋅, halogen⋅⋅⋅, and aerogen⋅⋅⋅Lewis base complexes. An lp‐W‐XYZ⋅⋅⋅B nomenclature was proposed to describe the lp‐hole interaction, where W is the Group V‐VIII element, XYZ are three atoms on the same side of the lp‐hole and B is a Lewis base. Point‐of‐Charge (PoC) approach was adopted to investigate the characteristics of lp‐hole interactions from an electrostatic perspective. Results showed: (i) the occurrence of lp‐holes in the pnicogen‐, chalcogen‐, halogen‐, and aerogen‐containing molecules, (ii) that strength of the lp‐hole interaction increases with increasing negativity of the Lewis basicity, and (iii) the more electronegative XYZ atoms are the lower the favorable interaction energy. The key role of Lewis basicity in orienting the geometrical structure of molecules containing Group V‐VIII elements was reported for the first time.