Quantum Chemical Study on the Structure-odor Relationships of Nitro-containing Musk Ordorant Compounds

Abstract

Abstract: Based on the energy minimization by AM1 method the stable structures of the four nitro containing musk compounds(1-4) are obtained and compared with their crystal structures.It is confirmed that the stable structures are accordant with their crystal structures.According to the study on the stable structures the typical characteristics in the four musk-compounds were proposed.The musk odor activity of the four compounds and a compound(5) with similar structure but odorless are explained reasonably by using the co-

Key words: Nitro-containing musk, Structural study, AM1, Structure-odor relationship

CLC Number:

O641

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FANG Ya-Yin, CHEN Yong, CAO Yu-Rong, HU Zhong, WANG Yan-Zhong, LIU Jing-Jiang. Quantum Chemical Study on the Structure-odor Relationships of Nitro-containing Musk Ordorant Compounds[J]. Chem. J. Chinese Universities, 2000, 21(12): 1888.

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Quantum Chemical Study on the Structure-odor Relationships of Nitro-containing Musk Ordorant Compounds

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