Molecular structure and vibrational frequencies of benzoylacetone (BA) have been investigated by means of density functional theory (DFT) calculations. In addition, the geometry of the cis-and trans-enol conformers were also optimized at MP2/6-31G\*\* level of theory. The results were compared with
Molecular structure and vibrational assignment of (trifluoroacetyl) acetone: A density functional study
β Scribed by Heidar Raissi; Alireza Nowroozi; Mozhgan Roozbeh; Farzaneh Farzad
- Publisher
- Elsevier Science
- Year
- 2006
- Tongue
- English
- Weight
- 308 KB
- Volume
- 787
- Category
- Article
- ISSN
- 0022-2860
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Fourier transform infrared and Fourier transform Raman spectra of 3,4-diacetyl-2,5-hexanedione, known as tetraacetylethane (TAE) or a,a 0 -bis-acetylacetone, and its deuterated analogue have been obtained. Density functional theory (DFT) B3LYP and BLYP calculations have been carried out with the pur
Density functional theory with the combined Becke3-LYP exchangeαcorrelation energy w Ε½ . x Ε½ . functional DFT B3-LYP method using the 6-31G d, p basis set is applied to predict Ε½ . molecular parameters geometries, rotational constants, dipole moments and vibrational Ε½ . IR spectra harmonic wavenumb