Study of structural and electronic origin of ambergris odor of some compounds

The correlation between structural, stereochemical as well as electronic features and ambergris odor of some tricyclic ethers is established based on quantum chemical calculation method. A definite structural fragment (a “new ambergris triangle”) with certain electronic properties determining the or...

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Bibliographic Details
Published inMolecular modeling annual Vol. 15; no. 1; pp. 1 - 8
Main Authors Cheng, Li Ping, Xu, Li, Mao, Hai Fang, Wang, Gen Li
Format Journal Article
LanguageEnglish
Published Berlin/Heidelberg : Springer-Verlag 2009
Subjects
Ambergris
Frontier molecular orbital (FMO)
Homo
Odor intensity
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Summary:The correlation between structural, stereochemical as well as electronic features and ambergris odor of some tricyclic ethers is established based on quantum chemical calculation method. A definite structural fragment (a “new ambergris triangle”) with certain electronic properties determining the origin of the odor is revealed. The influence of HOMO-LUMO energy gaps and total energies of some ambergris compounds on their odor intensity is investigated.
Bibliography:http://dx.doi.org/10.1007/s00894-008-0363-3
ISSN:0949-183X