Effect of hydration on the mechanism of pro ton transfer in Oxozolidinethiones

Oxozo lidinethion es (OZT) are potent goitrogens, w hich are not counteract ed byiodine as is thiocyanate [۱]. A broad range of applic ations in c hemistry have beenrepo rted for OZ T[۲]. OZT has structu ral formulae that ca n be discussed in ter ms of tautomerism forms. Tautomerization of thione/thiol has been of interest to chemist for a very long tim e. A partic ular type of tautomeri zation is H۲O-assisted, in which H۲O molecules mediate the proces s by serving as a brid ge that con nects the donor and ac ceptor sites. Another type of tautom erization m ay take place through a self-asso ciation me chanism. In this work, DFT methods were use d to investigate the effect of hydra tion and self-association on the re action mecha nism of proton transfer in OZT.

کلیدواژه ها:

Oxoz olidine-۲-thione ، Proton transfer ، Tautomerizati on ، Binding energy