Structural, spectral, thermodynamical, NLO, HOMO, LUMO and NBO analysis of fluconazole

Fluconazole is an efficient antifungal drug used in the treatment and prevention of superficial and systemic fungal infections. The molecular structure, fundamental vibrational wavenumber and intensity of the vibrational bands are interpreted, aided by density functional theory method. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The vibrational analysis of the title compound has been carried out using FT-IR and FT-Raman spectra. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. The present investigation is extended to calculate the HOMO-LUMO energy gap, polarizability, Mulliken charges and thermodynamical properties of fluconazole at different temperature. The calculated HOMO-LUMO energy gap shows that the charge transfer occurs within the molecule. The frontier orbital and molecular electrostatic potential surface studies have been employed to understand the active sites of fluconazole. Nonlinear optical properties related to polarizability and hyperpolarizability are also discussed. The absorption characteristics and solvent analysis of fluconazole have been made using UV-Vis spectroscopic method.