Quinoline and its derivatives have always attracted both synthetic and biological chemist because of its diverse chemical and pharmacological properties. The first quinoline antimalarial drugs were alkaloids extracted from the cinchona tree, and it was used to cured of malaria in 1630 by a powder made from its bark. The antimalarial drugs chloroquine, mefloquine, and amodiaquine (a medication used to treat malaria) are synthetic quinoline compounds, in this study performed physical characterization of 4-amino-5, 7-dichloro-2-methyl quinoline (4A7D2MQ) molecule. Gaussian 09 package program was used to determine the electronic properties, non-liner optical properties, NBO analysis and thermodynamic properties of the molecule. The first optimized structure of the molecule was determined, the DFT/B3LYP method and the base set were selected and the stable structure was formed. After the molecular optimization the stability of the molecule results from Hyperconjugation interactions, load delocalization and hydrogen bonding were analyzed using Natural Bond Orbital (NBO). The thermodynamic properties of the molecule were investigated to investigate the change in enthalpy and entropy values of the molecule with temperature. Optical properties of molecules determined by polarizability, in this way We will investigate the nonlinear optical properties of 4A7D2MQ molecule by using the NLO analysis.
Anahtar Kelimeler: DFT, NLO, NBO, 4A7D2MQ