Vibrational assignment and structure of dibenzoylmethane. A density functional theoretical study.
Spectrochim Acta A Mol Biomol Spectrosc
; 66(2): 394-404, 2007 Feb.
Article
em En
| MEDLINE
| ID: mdl-16843716
ABSTRACT
Molecular structure and vibrational frequencies of 1,3-diphenyl-1,3-propanedione, known as dibenzoylmethane (DBM), have been investigated by means of density functional theory (DFT) calculations. The results were compared with those of benzoylacetone (BA) and acetylacetone (AA), the parent molecule. IR and Raman spectra of DBM and its deuterated analogue were clearly assigned. The calculated hydrogen bond energy of DBM is 16.15 kcal/mol, calculated at B3LYP/6-311++G** level of theory, which is 0.28 kcal/mol more than that of AA. This result is in agreement with the vibrational and NMR spectroscopy results. The molecular stability and the hydrogen bond strength were investigated by applying the Natural Bond Orbital analysis (NBO) and geometry calculations. The theoretical calculations indicate that the hydrogen bond in DBM is relatively stronger than that in BA and AA.
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MEDLINE
Assunto principal:
Modelos Moleculares
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Idioma:
En
Ano de publicação:
2007
Tipo de documento:
Article