Quantum chemical study of Etodolac (Lodine)
By Apoorva Dwivedi, Neeraj Misra
The molecular geometry and vibrational frequencies of lowest energy conformer of Etodolac in the ground state has been calculated by Semi-empirical PM3 Method. The observed frequencies of Etodolac and the calculated frequencies are nearly the same. Vibrational assignments of all the fundamentals were made using Gauss view program. The frontier orbital gap (HOMO-LUMO gap) and dipole moment values for both the conformers are also calculated.
Keywords : FTIR Spectra, Semi-empirical, Etodolac, Vibrational spectra, HOMO-LUMO