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

Li Ping Cheng, Li Xu, Hai Fang Mao, Gen Li Wang

School of Chemical Engineering, Shanghai Institute of Technology, 120 Caobao Road, Shanghai, People's Republic of China. chengliping@sit.edu.cn

Journal of molecular modeling 2009 Jan

filter terms:

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.

Citation

Li Ping Cheng, Li Xu, Hai Fang Mao, Gen Li Wang. Study of structural and electronic origin of ambergris odor of some compounds. Journal of molecular modeling. 2009 Jan;15(1):1-8