Abstract
Abstract The present work explores the anharmonic vibrational and electronic spectral features of 6-(dimethylamino) purine (DMAP) compound with the help of the FTIR (4000−400 cm−1), FT-Raman (4000−50 cm−1) and UV–vis (600−180 nm) spectra as well as DFT calculations. Anharmonic frequencies on the structure of 6-dimethylaminopurine (DMAP) were computed using the generalized vibrational perturbation theory (GVPT2), vibrational self-consistence field (VSCF) theory and correlation-corrected vibrational self consistence field (PT2-VSCF) method in DFT/6−311 G(d,p) framework. The fully anharmonic frequencies calculated using different methods are in remarkable agreement with the experiments as reflected from RMSE and MAD values and show large improvement over the harmonic approximation. The magnitudes of coupling between pairs of normal modes were calculated using quartic force field (2MR-QFF) approximation. The interactions between pair of modes due to mode-mode coupling have significantly affected the vibrational frequencies. The effect of intermolecular interaction (N–H⋅⋅⋅⋅⋅N) on the geometrical parameters and vibrational frequencies were studied using comparison of results of the monomeric and dimeric structure of the titled molecule. The electronic spectra in the methanol, ethanol and water solvents have been analyzed using the TD-DFT approach and these are compared with the experiment. Furthermore, the associated nonlinear optical (NLO) properties, frontier molecular orbitals and molecular electrostatic potential (MEP) surface analysis have been studied.
Published Version
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