Molecular structure and vibrational spectra of 2-Ethoxymethyl-6-ethyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent, by density functional methods.

In this work, the vibrational spectral analysis was carried out using FT-IR and FT-Raman spectroscopy for 2-Ethoxymethyl-6-ethyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, which is a potential chemotherapeutic agent derivative. Theoretical calculations were performed by density functional methods. The complete vibrational assignments of the wavenumbers were made on the basis of potential energy distribution. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with the observed spectra. The frontier orbital energy gap and related properties of the molecule illustrates the high reactivity of the title compound. The first order hyper-polarizability, dipole moment and polarizability are also calculated. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Molecular electrostatic potential map is also constructed. The calculated geometrical parameters are in agreement with the XRD results. (C) 2014 Elsevier B.V. All rights reserved.