Vibrational Spectra, NBO, HOMO-LUMO and Molecular Docking Studies of Diclofenac based on Density Functional Theory

Quantum Theory of the Electron Transfer Coefficient

“…Correctly, the calculated HOMO and LUMO energies not only show the transfer of charge within the molecule but also in interaction with another molecule of the same chemical species or another different chemical species. [11,12] In calculations of the stability of the molecule derived from the hyperconjugative interactions, the offlocalization of charge has been analyzed using natural bond orbital analysis (NBO). In the case of a first order hyperpolarization, they are calculated with the MEP and Fukui functions.…”