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A theoretical study of the structure and vibrational spectrum of trifluoromethanol

โœ Scribed by J.S. Francisco

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
410 KB
Volume
40
Category
Article
ISSN
1386-1425

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Vibrational assignment and structure of benzoylacetone: A density functional theoretical study
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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