A new generation xanthine based bronchodilator 7- (1,3-dioxolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (DYDP), anti-asthmatic drug was investigated by theoretical DFT studies and experimental UV-Vis, FT-IR and FT-Raman analyses. Quantum chemical calculation (DFT) results have been used to predict and interpret the experimental results. The geometric structure of title molecule, molecular electrostatic potential (MEP), thermodynamic parameters, HOMO and LUMO energies were determined. NLO behaviour of the title molecule has been investigated by the determination of the first order hyperpolarizability, polarizability, and the dipole moment. Mulliken charges and the global reactivity descriptors of the title compound were predicted. The theoretical 13C chemical shift results were also calculated using the gauge independent atomic orbital (GIAO) approach and are in good correlation with experimental results.
