Issue 5, 2012
From the journal:

New Journal of Chemistry

A valence bond view of isocyanides' electronic structure†

Romain Ramozzi,ab   Nicolas Chéron,ab   Benoit Braïda,*c   Philippe C. Hibertyd  and  Paul Fleurat-Lessard*a  

* Corresponding authors

a Ecole Normale Supérieure de Lyon, 46, alléed'Italie, F-69364 Lyon Cedex 07, France
E-mail: paul.fleurat-lessard@ens-lyon.fr
Fax: +33 4 72 72 88 60

b Laboratoire Chimie et Procédés, UMR 7652 CNRS-DCSO-ENSTA, École Nationale Supérieure de Techniques Avancées, 32 boulevard Victor, F-75739 Paris Cedex 15, France

c Laboratoire de Chimie Théorique, UMR 7616, UPMC Univ Paris 06, case courrier 137, 4 place Jussieu, F-75252 Paris Cedex 05, France
E-mail: benoit.braida@upmc.fr
Fax: +33 4 72 72 88 60

d Laboratoire de Chimie Physique, CNRS UMR 8000, Université de Paris-Sud, F-91405 Orsay, France

Abstract

High level Valence Bond calculations support a predominantly carbenic electronic structure for isocyanides, with a secondary zwitterionic character, despite their linear geometry. This geometry results from the significant energetic stabilization due to nitrogen π lone pair donation. Results are not changed by substitution or solvation effects.

Graphical abstract: A valence bond view of isocyanides' electronic structure

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Article information

DOI
https://doi.org/10.1039/C2NJ40050B
Article type
Letter
Submitted
20 Jan 2012
Accepted
22 Feb 2012
First published
08 Mar 2012

New J. Chem., 2012,36, 1137-1140

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A valence bond view of isocyanides' electronic structure

R. Ramozzi, N. Chéron, B. Braïda, P. C. Hiberty and P. Fleurat-Lessard, New J. Chem., 2012, 36, 1137 DOI: 10.1039/C2NJ40050B

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