Theoretical study on hydrated an d self-assisted proton transfe r mechanism in ۴-met hyl ۲-thioimidazole

The p rototropic tautomerism represents one of the most imp ortant processes involved in chemistry reactio n as well as in living system [۱]. In particular, the thione /thiol tautomeric equili brium, although less studied than their oxygen analogues, has attracted great experimental and theoretical interests. A mong a number of physical and chemical factors that are responsible for the tautom eric equilib rium, solvation occupi es one of the most important roles, because most biochemical reactions of interest occur in solution phase. ۲- mercaptoimidazole and its d erivatives has long be en known to possess some inter esting biolog ical activiti es. Recently, some new ۲-hioimidazole derivatives were s ynthesized. These new compounds s how considerable antim icrobial activity agains t bacteria [ ۲]. In our p resent work, a detail the oretical investigation is undertaken for the thione-thiol t automerism of ۴-methyl ۲-mercaptoimidazole both in gas p hase and in aqueous solution

کلیدواژه ها:

Tautomerization ، ۴-methyl ۲-thioimidazole ، Theoreti cal study ، Proton transfer