| Literature DB >> 12509155 |
Felice Zuccarello1, Giuseppe Buemi, Concetta Gandolfo, Annalinda Contino.
Abstract
A conformational study on Barbituric (BA) and Thiobarbituric (TBA) acids was performed at ab initio MP2/6-31G** 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.Entities:
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Year: 2003 PMID： 12509155 DOI： 10.1016/s1386-1425(02)00146-4
Source DB: PubMed Journal: Spectrochim Acta A Mol Biomol Spectrosc ISSN： 1386-1425 Impact factor: 4.098