Document Detail

Barbituric and thiobarbituric acids: a conformational and spectroscopic study.
MedLine Citation:
PMID:  12509155     Owner:  NLM     Status:  MEDLINE    
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.
Felice Zuccarello; Giuseppe Buemi; Concetta Gandolfo; Annalinda Contino
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy     Volume:  59     ISSN:  1386-1425     ISO Abbreviation:  Spectrochim Acta A Mol Biomol Spectrosc     Publication Date:  2003 Jan 
Date Detail:
Created Date:  2003-01-01     Completed Date:  2003-07-21     Revised Date:  2006-11-15    
Medline Journal Info:
Nlm Unique ID:  9602533     Medline TA:  Spectrochim Acta A Mol Biomol Spectrosc     Country:  England    
Other Details:
Languages:  eng     Pagination:  139-51     Citation Subset:  IM    
Dipartimento di Scienze Chimiche, Università di Catania, Viale Andrea Doria 6, 95125 Catania, Italy.
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MeSH Terms
Barbiturates / analysis*
Hydrogen-Ion Concentration
Models, Chemical
Spectrophotometry / methods*
Thiobarbiturates / analysis*
Ultraviolet Rays
Reg. No./Substance:
0/Barbiturates; 0/Thiobarbiturates; 504-17-6/thiobarbituric acid; 67-52-7/barbituric acid

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