Theo retical investigation on Tautomerism and NBO Analysis of ۳-hydro xyl-l,۲,۵-thiadiazole Derivati ves: Solvent and Substitute Effects

Tautomerism has been extens ively studied experimentally and t heoretically because it is one of the fundamental processes in (bio) organic chemistry that corresponds tomost o f the important conde nsation rea ctions [۱-۲] . Also, un derstanding the relative stabiliti es of heterocyclic tautomers and any subsequen t conversions between tautomeric forms is very vital for both structural chemists and biologists. For example, tautome rism in ket o-enol [۳], imine-enamine [۴] pirim idines [۵] and many other systems have been studied for past two dec ades. Therefore, comp ounds conta ining different tautomers can be the subjec t of interest by theoretical chemists.

کلیدواژه ها:

۱ ، ۲ ، ۵-Thiadiazol e ، Tautomerism ، DFT study ، Solvent effect ، NB O analysis