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Theoretical strategies toward stabilization of singlet remote N‐heterocyclic carbenes
Author(s) -
Borthakur Bitupon,
Silvi Bernard,
Dewhurst Rian D.,
Phukan Ashwini K.
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24362
Subject(s) - chemistry , delocalized electron , singlet state , electron delocalization , molecule , ylide , computational chemistry , photochemistry , stereochemistry , excited state , organic chemistry , atomic physics , physics
Theoretical investigations predict that the singlet states of ylide‐substituted remote carbenes are significantly stable and comparable to those of experimentally known NHCs. They are also found to be strongly σ‐donating in nature as evident from an evaluation of the carbonyl stretching frequencies ( ν CO ) of their complexes with the [Rh(CO) 2 Cl] fragment. NICS and QTAIM based bond magnetizability calculations indicate the presence of cyclic electron delocalization in majority of the molecules. © 2016 Wiley Periodicals, Inc.