Revista de Farmácia e Pesquisa Farmacêutica Acesso livre

Abstrato

The Theoretical studies of molecular orbitals, spectroscopic and thermodynamic properties of Antifungal drug

Joy Sarkar

The local indexes (softness, hardness, chemical potential, condense Fukui functions and electronegativity, etc.), global and absorption spectrum analysis (UV/Visible), and thermodynamic parameters (Heat capacity, Entropy, etc) of an antifungal drug were theoretically computed. In this work also, electronic structure, frontier molecular orbital energies were calculated. The images of molecular orbitals were developed with the help of the Gauss View 5.0.9 program package. The reactive site prediction and hydrogen bond interaction analysis were determined by using the Fukui function analysis. In this study, DFT/B3LYP/6-31+G and DFT/CAM-B3LYP/6-31+G (d, p) methods were used.