The electronic structure of nitrilimine: absence of the carbenic form

The electronic structure of nitrilimine: absence of the carbenic form

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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Veröffentlicht in:Chemical communications (Cambridge, England) England), 2006-01 (9), p.1030-1032
Hauptverfasser: Cargnoni, Fausto, Molteni, Giorgio, Cooper, David L, Raimondi, Mario, Ponti, Alessandro
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:1359-7345
1364-548X
DOI:10.1039/b517030c