title: Theoretical considerations regarding the thione-thiol tautomerism in 2-(5-mercapto-1,3,4-thiadiazol-2-ylthio)acetic acid.
abstract: The acidity constants Ka1 and Ka2 of 2-(5-mercapto-1,3,4-thiadiazol-2-ylthio)acetic acid have been determined both by experimental and theoretical methods. pKa computations at B3LYP/6-311+G(d,p) level of theory were carried out for the two tautomeric forms, thiol and thione, of the above-mentioned acid. Comparisons between the experimental and theoretical values led to the establishing of the most stable tautomer of 2-(5-mercapto-1,3,4-thiadiazol-2-ylthio)acetic acid in aqueous solution. Also, a DFT study regarding the reactivity, aromaticity and population analysis of the two tautomers has been performed.
authors.forename: Raluca
authors.initials: R
authors.lastname: Pop
authors.forename: Maria
authors.initials: M
authors.lastname: Ilici
authors.forename: Mihaiela
authors.initials: M
authors.lastname: Andoni
authors.forename: Vasile N
authors.initials: VN
authors.lastname: Bercean
authors.forename: Cornelia
authors.initials: C
authors.lastname: Muntean
authors.forename: Monica M
authors.initials: MM
authors.lastname: Venter
authors.forename: Ilie
authors.initials: I
authors.lastname: Julean