Premium
Donor–Acceptor Complexes of Normal and Abnormal N‐Heterocyclic Carbenes with Group 13 (B, Al, Ga) Elements: A Combined DFT and Atoms‐in‐Molecules Study
Author(s) -
Sarmah Satyajit,
Guha Ankur Kanti,
Phukan Ashwini K.
Publication year - 2013
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201300329
Subject(s) - chemistry , carbene , acceptor , adduct , molecule , lewis acids and bases , covalent bond , dissociation (chemistry) , frustrated lewis pair , atoms in molecules , group (periodic table) , bond dissociation energy , stereochemistry , crystallography , computational chemistry , catalysis , organic chemistry , physics , condensed matter physics
Donor–acceptor interactions play a dominant role in descriptions of various chemical systems. The interactions of main‐group Lewis bases with main‐group Lewis acids has attracted interest for many years. In this article, donor–acceptor interactions in NHC–EX 3 (NHC = normal and abnormal N‐heterocyclic carbene; E = B, Al, Ga; X = H, F, Cl, OH, NH 2 , CH 3 , CF 3 ) adducts have been investigated within the realms of DFT and atoms‐in‐molecules (AIM) theory. Substituents attached to the E atom have a profound effect on the strength and dissociation energies of the NHC–E bond. AIM analysis suggests that these donor–acceptor bonds have significant covalent character, which follows the order Al < Ga < B.