Authors : C. Brilla, T. F. Abbs Fen Reji
Page Nos : 59-65
Description :
The antibacterial, antiviral, antioxidant, analgetic, anticonvulsant, antidiabetic, anticancer, and antimalarial effects of methylphenylthiazolylnaphthylmethanone scaffolds can be found in a wide range of natural and synthesised biomolecules, according to a literature review. The mulliken charges, the values of the molecule's electrical dipole moment, vibrational spectral analysis were computed using DFT calculations obtained from Gaussian 09 software. For the resulting compounds, total energy, dipole moment, electron affinity, electronegativity, hardness, softness and energy difference are determined. The calculated HOMO and LUMO energies reveal the molecule's chemical interest and this energy gap is a essential for the balancing index.
