Abstract:Abstract:In 1996 Luca Turin put together different levels of semi-empirical quantum methods to specifically model odorant molecules. Resulting infrared theoretical spectra informed different fragrance profiles. This article brings a collection of theoretical spectra, generated through the employment of traditional Hamiltonians NDDO/AM1, PM3 and PM6, for sixteen known musk molecules, which are the significant notes of perfumes and also express fixative activity. The results indicate for the first time in the li… Show more
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