Abordagem da química das fragrâncias de almíscares por estudos teóricos e espectroscópicos

AUTOR(ES)

Daniela Regina Bazuchi Magalhães

DATA DE PUBLICAÇÃO

2010

RESUMO

Both pentadecanolide and exaltolide compounds were widely used by the perfume industry for their soft and persistent odor of musks, with high fixative power. However, once they have animal origin (customarily found in anal glands of the musk deer), their usage is controlled by high costs and, also, by environmental activist groups and by all animal lovers. A chemically similar compound, the globanone, found in vegetable oils, replaces the base note in the composition of fragrances without replacing the fixative role. However, some synthetic compounds are potentially toxic, and synthetic fixatives were denounced by the activist group Greenpeace. The immediate effect was a sharp drop in sales of twelve of the best known perfumes in the world. Thus, new generations of synthetic musks have appeared in the market, such as nitro-compounds and open chain esters, entertaining synthetic chemists and frustrating the perfumers, who keep recalling the musk found in pentadecanolide and exaltolide. In order to direct the identification of new odorants with proven activity and interest, one of the theories that relate structure-odor (vibrational theory) claims to be theoretically possible to frame an odorant in one of the major classes of perfume, by analyzing its own vibrational modes, or, in other words, by marking its specific bands in the IR spectrum. To be classified as musk, one should show three bands centered at 700, 1000 and 1500 cm-1 frequencies. In this dissertation, pentadecanolide, exaltolide, globanone and galaxolide had their structures adjusted and energies minimized by MM and MD, so to have their spectra calculated by the ab initio quantum methods DFT and semi-empirical quantum method AM1. While the results of AM1 failed in predicting the IR spectra, by DFT these were correctly calculated, and perfectly fulfilled the requirements of vibrational theory.

ASSUNTO(S)

almíscares dft teoria vibracional quimica espectroscopia de infra-vermelho am1 modelagem molecular

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