Theoretical strategies toward stabilization of singlet remote N-heterocyclic carbenes.
J Comput Chem
; 37(16): 1484-90, 2016 06 15.
Article
em En
| MEDLINE
| ID: mdl-27010516
ABSTRACT
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 (νCO ) 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.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2016
Tipo de documento:
Article