Spectroscopic and electronic structure calculation of a potential chemotherapeutic agent 5-propyl-6-(p-tolylsulfanyl)pyrimidine-2,4(1H,3H)-dione using first principles

•Spectral analysis of C14H16N2O2S, a potential chemotherapeutic agent, having pyrimidine moiety.•The counterpoise corrected energy and BSSE error for the dimer has been calculated.•Strength of the inter-molecular N–H⋯OC hydrogen bonding is calculated to be 5.0560 kcal/mol.•NLO properties and NBO analysis were performed.

Quantum chemical calculations of energy, geometrical structure and vibrational wavenumbers of a potential chemotherapeutic agent namely, 5-propyl-6-(p-tolylsulfanyl)pyrimidine-2,4(1H,3H)-dione were carried out, using DFT method. Comprehensive interpretation of the experimental FT-IR and FT-Raman spectra of the compound under study is based on potential energy distribution. The difference between the observed and scaled wavenumbers of most of the normal modes is very small with B3LYP/6-311 + +G(d,p) method. The UV–Vis spectrum of the compound was recorded and the electronic properties, such as frontier orbitals and band gap energies were calculated by the TD-DFT approach. The values of the electric dipole moment, polarizability and first static hyperpolarizability of the title compound have also been investigated. NBO analysis has been performed to explain the charge transfer within the molecule along with the calculation of different thermo-dynamical properties.

Graphical abstractSpectroscopic and electronic structure calculation of a potential chemotherapeutic agent 5-propyl-6-(p-tolylsulfanyl)pyrimidine-2,4(1H,3H)-dione using first principles.Figure optionsDownload full-size imageDownload as PowerPoint slide