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Computational study of the fluorination effect on nitrogen–boron bond
Author(s) -
Liao HsinYi
Publication year - 2007
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/qua.21370
Subject(s) - fluorine , chemistry , boron , rationalization (economics) , atomic orbital , lewis acids and bases , nitrogen , computational chemistry , density functional theory , orbital hybridisation , bond strength , bond order , bond length , crystallography , molecular orbital , electron , organic chemistry , molecule , physics , molecular orbital theory , quantum mechanics , crystal structure , catalysis , philosophy , adhesive , epistemology , layer (electronics)
Abstract The Lewis acid‐base H 3− n F n N–BF m H 3− m ( n = 0–3; m = 0–3) system was examined using the density functional theory calculations. The NB bond strength can be adjusted stepwise by increasing the number of substituted fluorine atoms. The main finding of this work is the bond distances of the complexes do not correlate directly with the bond strengths. Some rationalization of this interesting observation was provided by the fluorine substitution effect on the HOMO‐LUMO gap, hybridization of bonding orbitals and electrostatic interaction. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008