Structural and spectroscopic characterization of a novel potential chemotherapeutic agent 3-(1-adamantyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-4-methyl-1H-1,2,4-triazole-5(4H)-thione by first principle calculations

Quantum chemical calculations of energy, geometrical structure and vibrational wavenumbers of a novel functionalized triazoline-3-thione compound (a potential chemotherapeutic agent) with substituted piperazine and adamantyl substituents attached at the 2- and 5-positions, respectively, chemically known as 3-(1-adamantyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-4-methyl-1H-1,2,4-triazole-5(4H)-thione, were carried out, using DFT method. The detailed interpretation of the infrared and Raman spectra of the molecule 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 values of the electric dipole moment, polarizability and first static hyperpolarizability of the title compound have also been investigated. The HOMO, LUMO and molecular electrostatic potential map have been used to elucidate the molecular properties.

► FT-Raman and FT-IR spectroscopic analysis of new synthesized potential chemotherapeutic agent C25H35N5OS. ► The dipole moment (6.3798 Debye) and polarizability (353.19/a.u.) of C25H35N5OS is found to be very high. ► Graphical representation of basis set effects on polarizability and the first order static hyperpolarizability in case of C25H35N5OS.