DFT/TD-DFT ANALYSIS OF 2-CHLORO-7-METHYLQUINOLINE-3-CARBALDEHYDE USING COMPUTER COMPUTING METHOD

Quinolines are the essence of many natural products, drugs and were found in synthetic compounds. Quinoline derivatives containing a quinoline ring used variety biological pharmaceutical activities, e.g. anticancer, antibacterial, antifungal, antiplasmodial, antihistamine, antimalarial antituberculosis. In this study, 2-Chloro-7-Methylquinoline-3-Carbaldehyde (ClMQC) molecule, which is derivative, was selected analyzed. The stable structures ClMQC molecule with minimum energy investigated by density functional theory (DFT) together B3LYP/6-311++G(d,p) method. It seen that there two different conformers (trans cis) scanning made depending on C─C─C=O dihedral angle. As result calculation level, difference (E+ZPV) between calculated as 14.60 kJ mol-1. Oscillator strength excitation energies analyzed calculating time-dependent DFT (TD-DFT). differences excited levels given graph. This done adding ground state both conformers. corresponding to HOMO-LUMO correspond S0→S2 transition for values 3.75 3.84 eV trans cis, respectively.