Inve stigation o f the addition-cyclization reaction bet ween dialkylacetylenedicarboxyl ates and t hiourea: A theoretical study

Organosulfur com pounds are important m aterials in chemistry and many of them have found gener al application in organic synth esis.Thiazol e skeleton compounds are important heterocycles in bio-organic c hemistry and are present in many p harmaceuticals. Many st udies have been reporte d on the sy nthesis of t he thiazole ring structu re [۱].They are prepared by diverse synthetic methods using differen t starting materials. S ynthesis of some bio active comp ounds,are pr epared through the ad dition of thiols to electron-deficientolefins. On e-pot Streoselective syn thesis of E-۲-(۲- imin o-۴-oxo-۱,۳ -thiazolane- ۵-yliden) acetates have been reported earlier [۲]. To get further insi ght to the r eaction mechanism, a theoretical study performed at B۳ly p/۶-۳۱۱++g(۲d,۲p) and B۳lyp/aug -cc-pVDZ le vel of Theory

کلیدواژه ها:

Reaction mechanism ، Rate constant ، Thiourea ، Dialkylacetylenedi carboxilate