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.
|Numero di pagine||4|
|Rivista||JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM|
|Stato di pubblicazione||Published - 2004|
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Physical and Theoretical Chemistry