TDDFT

Density functional theory (DFT) and Time dependent density functional theory (TDDFT) calculations have been carried out to study the electronic structure and the UV absorption spectra of Tolperisone. The UV spectra have been investigated with inclusion of solvent effect. The B3LYP functional with cc-pVDZ basis sets have been used for geometry optimization and also to compute absorption energies. The solvent effects have been included using the polarizable continuum model (PCM). The vertical absorption energies both in gas phase and in polar solvents such as water, methanol and ethanol were computed. The absorption maximum both in gas phase and in polar solvents is discussed in terms of electrostatic interaction energy, oscillator strength and dipole moment.