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Advances in Chemistry
Volume 2014 (2014), Article ID 398948, 13 pages
Research Article

Quantum Calculation for Musk Molecules Infrared Spectra towards the Understanding of Odor

1Laboratório de Estudos Estruturais Moleculares (LEEM), Instituto de Química, Universidade de Brasília (UnB), CP 4478, 70904-970 Brasilia, DF, Brazil
2Institut Charles Gerhardt, UMR 5253 CNRS-UM2-ENSCM-UM1, Matériaux Avancés pour la Catalyse et la Santé, ENSCM, 8 rue de l’Ecole Normale, 34296 Montpellier Cedex 5, France
3Sanofi Montpellier, 264 rue du Professeur Blayac, 34080 Montpellier, France

Received 24 June 2014; Accepted 16 August 2014; Published 7 September 2014

Academic Editor: Devis Di Tommaso

Copyright © 2014 Elaine Rose Maia et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


It is not clear so far how humans can recognize odor. One of the theories regarding structure-odor relationship is vibrational theory, which claims that odors can be recognized by their modes of vibration. In this sense, this paper brings a novel comparison made between musky and nonmusky molecules, as to check the existence of correlation between their modes on the infrared spectra and odor. For this purpose, sixteen musky odorants were chosen, as well as seven other molecules that are structurally similar to them, but with no musk odor. All of them were submitted to solid theoretical methodology (using molecular mechanics/molecular dynamics and Neglect of Diatomic Differential Overlap Austin Model 1 methods to optimize geometries) as to achieve density functional theory spectra information, with both Gradient Corrected Functional Perdew-Wang generalized-gradient approximation (GGA/PW91) and hybrid Becke, three-parameter, Lee-Yang-Parr (B3LYP) functional. For a proper analysis over spectral data, a mathematical method was designed, generating weighted averages for theoretical frequencies and computing deviations from these averages. It was then devised that musky odorants satisfied demands of the vibrational theory, while nonmusk compounds belonging either to nitro group or to acyclic group failed to fulfill the same criteria.