THE THEORETICAL STUDIES OF MOLECULAR ORBITALS AND THERMODYNAMIC PROPERTIES OF ANTIFUNGAL DRUGAbstract
In this work, the molecular structure optimization, electronic properties like local chemical reactivity descriptors (Fukui function analysis for reactive site prediction), and thermodynamic properties (Heat capacity, entropy, zero points vibrational energy, thermal energy, translational, rotational and vibrational energy) of antifungal drugs were theoretically computed. In this work also, electronic structure, frontier molecular orbital energies (HOMO-LUMO gap for the chemical activity of drug), molecular electrostatic potential (useful for recognizing electrophilic and nucleophilic attack) and mulliken charge has been carried out. Atomic charges dipole moment, molecular polarizability, electronic parameter, and refractivity of molecular systems were calculated by the DFT method. The reactive site prediction and hydrogen bond interaction analysis was 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.
M. Verma, A. Pandey, Ritu, M. K. Verma and J. Sarkar *
Department of Chemistry, University of Lucknow, Lucknow, Uttar Pradesh, India.
04 November 2019
06 May 2020
05 November 2020
01 December 2020