title: Theoretical strategies toward stabilization of singlet remote N-heterocyclic carbenes.
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.
authors.affiliation: Department of Chemical Sciences, Tezpur University, Napaam, Assam, 784028, India.
authors.forename: Bitupon
authors.initials: B
authors.lastname: Borthakur
authors.affiliation: UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, Paris, F-75005, France.|CNRS, UMR 7616, Laboratoire de Chimie Théorique, Paris, F-75005, France.
authors.forename: Bernard
authors.initials: B
authors.lastname: Silvi
authors.affiliation: Institut für Anorganische Chemie, Julius-Maximilians-Universität Würzburg, Am Hubland, Würzburg, D-97074, Germany.
authors.forename: Rian D
authors.initials: RD
authors.lastname: Dewhurst
authors.affiliation: Department of Chemical Sciences, Tezpur University, Napaam, Assam, 784028, India.
authors.forename: Ashwini K
authors.initials: AK
authors.lastname: Phukan
keywords: electron donation; nucleophilicity; remote carbene; ring current; ylide