Normal coordinate analysis, molecular structure, vibrational and electronic spectral investigation of 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione by ab initio HF and DFT method

In this work, the complete vibrational assignment with PED of 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione (7DDMP26D) were calculated using Pulay's density functional theory (DFT) based on scaled quantum chemical approach. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.