期刊名称：Universitatea Politehnica din Timisoara. Buletinul Stiintific. Seria Chimie si Ingineria Mediului
印刷版ISSN：1224-6018
出版年度：2007
卷号：52(66)
期号：01-02
出版社：Universitatea Politehnica din Timisoara
摘要：Semi-quantitative structure-odor relationships were obtained for a set of 47 nitro-musk compounds. The distance, D [Å], between the substituents from the positions 2 and 6 of the Y-substituted benzene ring and the non-overlapping volume [Å3] between the molecules, evaluated using the Monte Carlo Difference (MCD) method, were used as steric parameters. The difference between the HOMO and LUMO energies, ΔE [eV], was considered as electronic parameter. The multivariate analysis and correlational models obtained suggest that the steric factors are important for the musk odor activity (in this Y-substituted benzene series).
