A conformational study on Barbituric (BA) and Thiobarbituric (TBA) acids was performed at ab initio MP2/631G** level on the neutral, protonated, mono- and di-anionic forms. Acid-base equilibria were studied by comparing the electronic transitions evaluated for the most stable conformations and the experimental spectra at different pH values. The electronic transitions were obtained through the ZINDO approach. (C) 2002 Elsevier Science B.V. All rights reserved.
Barbituric and thiobarbituric acids: a conformational and spectroscopic study
CONTINO, Annalinda
2003-01-01
Abstract
A conformational study on Barbituric (BA) and Thiobarbituric (TBA) acids was performed at ab initio MP2/631G** level on the neutral, protonated, mono- and di-anionic forms. Acid-base equilibria were studied by comparing the electronic transitions evaluated for the most stable conformations and the experimental spectra at different pH values. The electronic transitions were obtained through the ZINDO approach. (C) 2002 Elsevier Science B.V. All rights reserved.File in questo prodotto:
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