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Theoretical strategies toward stabilization of singlet remote N‐heterocyclic carbenes |
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| Authors: | Bitupon Borthakur Bernard Silvi Rian D. Dewhurst Ashwini K. Phukan |
| Affiliation: | 1. Department of Chemical Sciences, Tezpur University, Napaam, Assam, India;2. UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, Paris, France;3. CNRS, UMR 7616, Laboratoire de Chimie Théorique, Paris, France;4. Institut für Anorganische Chemie, Julius‐Maximilians‐Universit?t Würzburg, Würzburg, Germany |
| 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)2Cl] fragment. NICS and QTAIM based bond magnetizability calculations indicate the presence of cyclic electron delocalization in majority of the molecules. © 2016 Wiley Periodicals, Inc. |
| Keywords: | remote carbene ylide nucleophilicity ring current electron donation |