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Chemical bonding in oxohalides of hypercoordinate nitrogen and phosphorus
Author(s) -
Cunningham Terence P.,
Cooper David L.,
Gerratt Joseph,
Karadakov Peter B.,
Raimondi Mario
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)60:1<393::aid-qua38>3.0.co;2-c
Subject(s) - dipole , chemistry , covalent bond , molecule , valence electron , nitrogen , chemical bond , electron , chemical physics , computational chemistry , molecular orbital , halide , bond dipole moment , atomic physics , electric dipole moment , inorganic chemistry , organic chemistry , physics , quantum mechanics
Spin‐coupled calculations are carried out for the nitryl halides FNO 2 and CINO 2 . The picture that emerges suggests that the nitrogen atoms use all five valence electrons in covalent bonding. The description of the NO 2 group appears to be essentially transferable between the two molecules. No evidence is found for active d ‐orbital participation in the bonding in either of these molecules or in FPO 2 . We assess the geometries, charge distributions, and dipole moments of various X 3 NO and X 3 PO species (X = H, CH 3 , or F). We propose a simple rationalization of the dipole moment data without invoking supposed d π ‐ p π bonding. © 1996 John Wiley & Sons, Inc.