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.
The electronic structure of nitrilimine: absence of the carbenic form / F. Cargnoni, G. Molteni, D.L. Cooper, M. Raimondi, A. Ponti. - In: CHEMICAL COMMUNICATIONS. - ISSN 1359-7345. - 2006:9(2006), pp. 1030-1032.
The electronic structure of nitrilimine: absence of the carbenic form
F. Cargnoni;G. Molteni;M. Raimondi;
2006
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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