KCS

Quantum computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It has played an important role in interpretation and prediction of experimental results. Also it is widely used in the design of new drugs and materials. In this study, theoretical calculations of methacetin(MC), phenacetin(PC) and its solvent-molecule clusters to analyse the spectroscopic data obtained in this laboratory are reported. We calculated the two lowest energy conformers, cis- and trans- MC and PC using density functional theory (DFT) with a 6-311+G(d) basis set and obtained the cis-MC and PC as a global minimum molecule. We further carried out calculations on MC, PC and its solvent-molecule clusters using time dependent-DFT (TD-DFT) to predict excited state molecular information.