On the electronic structure and odours of esters of the isothiocyanic acid

On the electronic structure and odours of esters of the isothiocyanic acid

The electronic structure of the esters of the isothiocyanic acid is calculated in an iterative extended Hückel method. Contour diagrams of the valence electron density are given. The odour character of these molecules is discussed in terms of the electronic structure obtained and the theories of sme...

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Veröffentlicht in:Journal of theoretical biology 1975-02, Vol.49 (2), p.377-383
Hauptverfasser: Lindner, Peter, Mårtensson, Olle
Format: Artikel
Sprache:eng
Schlagworte:
Esters
Molecular Conformation
Odorants
Smell
Thiocyanates
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Zusammenfassung:The electronic structure of the esters of the isothiocyanic acid is calculated in an iterative extended Hückel method. Contour diagrams of the valence electron density are given. The odour character of these molecules is discussed in terms of the electronic structure obtained and the theories of smell put forward by Amoore and Wright respectively.
ISSN:0022-5193
1095-8541
DOI:10.1016/0022-5193(75)90179-4