Theoretical work

Model active site-substrate interactions are correlated with electrostatic potential , DFT and ab initio computational calculations wre carried out to understand electronic population in metalloporphyrins, related porphyrinogens; active sites of molybdo and tungsto -enzymes, model compounds and in vivo enzymatic reactions with inhibition reactions. Reaction mechanism, predicting the intermediate species geometry,transition states are also evaluated.TD-DFT with solvent correction to predict the electronic transition and ESIPT phenomenon of chemodosimeter were routinely made.