Density functional theory calculations on the tautomeric and conformational equilibria of 2-(2''-hydroxybenzoyl)pyrrole (HBP) and 2-(2''- methoxybenzoyl)pyrrole (MBP) were performed. Moreover, the experimental IR and UV spectra of the same compounds were recorded and compared with the theoretical data. The presence of an intramolecular hydrogen bond in HBP can be related to the biological activities of some of its derivatives.
CIOFALO, M., LA MANNA, G. (2004). Structural and spectroscopic characterisation of 2-(2'-hydroxybenzoyl)pyrrole and its O-methyl derivative. JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM, 709(1-3), 183-186 [10.1016/j.theochem.2003.10.077].
Structural and spectroscopic characterisation of 2-(2'-hydroxybenzoyl)pyrrole and its O-methyl derivative
CIOFALO, M;
2004-01-01
Abstract
Density functional theory calculations on the tautomeric and conformational equilibria of 2-(2''-hydroxybenzoyl)pyrrole (HBP) and 2-(2''- methoxybenzoyl)pyrrole (MBP) were performed. Moreover, the experimental IR and UV spectra of the same compounds were recorded and compared with the theoretical data. The presence of an intramolecular hydrogen bond in HBP can be related to the biological activities of some of its derivatives.
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