Effect of solvent polarizability on the keto/enol equilibrium of selected bioactive molecules from the 1,3,4-thiadiazole group with a 2,4-hydroxyphenyl function

Abstrakt

Three novel 1,3,4-tiadiazole-derived compounds with biological-activity, i.e., 4-(5-(methylamino)-1,3,4-thiadiazol-2-yl)benzene-1,3-diol (MDFT), 4-(5-(phenylamino)-1,3,4-thiadiazol-2-yl)benzene-1,3-diol (PhATB), and 4-(5-(4-chlorophenylamino)-1,3,4-thiadiazol-2-yl)benzene-1,3-diol (4-CIPhATB) were characterized with the use of several spectroscopic methods. Detailed UV–vis studies revealed keto/enol tautomerism of the examined compounds. The absorption spectra recorded in nonpolar solvents exhibited bands that were characteristic of keto tautomers, while in polar solvents the enol form is predominant. A number of spectra revealed the presence of both tautomeric forms in the solution. The keto/enol equilibria observed were both solvent- and temperature-dependent. The keto/enol equilibrium was also observed using FTIR spectroscopy. A detailed analysis of the spectroscopic data leads to a conclusion that the solvent-induced tautomerism of the selected compounds from the 1,3,4-thiadiazole group does not depend on the electric dipole moment of the solvent but more likely on its average electric polarizability. Additionally, a clear effect of the substituent present in the molecule on the tautomeric equilibrium in the selected 1,3,4-thiadiazole analogues was noted.

Autorzy

Dariusz Karcz
Dariusz Karcz
Radosław Walkowiak
Radosław Walkowiak
Justyna Furso
Justyna Furso
Sławomir Wybraniec
Sławomir Wybraniec
Grzegorz P. Karwasz
Grzegorz P. Karwasz
artykuł
JOURNAL OF PHYSICAL CHEMISTRY A
Angielski
2017
121
7
1402-1411
30
2,836
27
37