The electronic structure of nitrilimine: absence of the carbenic form

Fausto Cargnoni; Giorgio Molteni; David L. Cooper; Mario Raimondi; Alessandro Ponti

doi:10.1039/B517030C

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The electronic structure of nitrilimine: absence of the carbenic form†

Fausto Cargnoni,^a Giorgio Molteni,^b David L. Cooper,^c Mario Raimondi^d and Alessandro Ponti*^a

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* Corresponding authors

^a Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Ricerche, via Golgi 19, Milano, Italy
E-mail: alessandro.ponti@istm.cnr.it
Fax: +39 02 50314300
Tel: +39 02 50314280

^b Dipartimento di Chimica Organica e Industriale, Università di Milano, via Golgi 19, Milano, Italy

^c Department of Chemistry, University of Liverpool, Liverpool, UK

^d Dipartimento di Chimica Fisica ed Elettrochimica, Università di Milano, via Golgi 19, Milano, Italy

Abstract

The electronic structure of nitrilimine HCNNH is shown to essentially be propargylic by CASSCF and Spin-Coupled (modern VB) calculations; in contrast to a recent claim, the carbenic resonance form is absent.

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Supplementary files

Pictures of the starting and converged spin-coupled orbitals; overlap and spin-coupling matrices, Chirgwin–Coulson and Kotani occupation numbers of spin-coupled calculations PDF (318K)

Article information

DOI: https://doi.org/10.1039/B517030C
Article type: Communication
Submitted: 01 Dec 2005
Accepted: 04 Jan 2006
First published: 24 Jan 2006

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Chem. Commun., 2006, 1030-1032

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The electronic structure of nitrilimine: absence of the carbenic form

F. Cargnoni, G. Molteni, D. L. Cooper, M. Raimondi and A. Ponti, Chem. Commun., 2006, 1030 DOI: 10.1039/B517030C

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Chemical Communications

The electronic structure of nitrilimine: absence of the carbenic form†

Abstract

Supplementary files

Article information

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The electronic structure of nitrilimine: absence of the carbenic form

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