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• W1970068306 abstract "We have studied and characterized the structural and vibrational properties of 2R-(−)-6-hydroxytremetone, isolated from Xenophyllum poposum (Phil.) by infrared and Raman spectroscopy in the solid phase. The density functional theory (DFT) method together with Pople's basis set show that two stable molecules for the compound have been theoretically determined in the gas phase and that both conformations are present in the solid phase, as was experimentally observed. The harmonic vibrational wavenumbers for the optimized geometry were calculated at B3LYP/6-31G*and B3LYP/6-311++G** levels. For a complete assignment of the vibrational spectra, DFT calculations were combined with Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical wavenumber values to the experimental ones. Then, a complete assignment of all the observed bands in the infrared spectrum for the compound was performed. The natural bond orbital (NBO) study reveals the characteristics of the electronic delocalization of the two structures, while the corresponding topological properties of electronic charge density are analyzed by employing Bader's Atoms in the Molecules theory (AIM)." @default.
• W1970068306 created "2016-06-24" @default.
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• W1970068306 date "2011-12-01" @default.
• W1970068306 modified "2023-10-01" @default.
• W1970068306 title "Structural analysis, vibrational spectra and coordinated normal of 2R-(−)-6-hydroxytremetone" @default.
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• W1970068306 doi "https://doi.org/10.1016/j.saa.2011.09.011" @default.
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