Vibrational spectra of 3,5-diamino-6-chloro-N-(diaminomethylene) pyrazine-2-carboxamide: combined experimental and theoretical studies

Abstract

In this work, the vibrational spectral analysis of 3,5-diamino-6-chloro-N-(diaminomethylene)pyrazine-2-carboxamide(3DCNDPC) was carried out using FT-Raman and FT-IR spectroscopy in the range 4000-50cm(-1) and 4000-500cm(-1) respectively. The experimental spectra were recorded in the solid phase. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) B3LYP with the standard basis set 6-311++G(d,p). The optimized geometric parameters (bond lengths and bond angles) were compared with experimental values. Normal co-ordinate calculations were performed with the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between observed and calculated frequencies. Simulation of infrared and Raman spectra utilizing the results of these calculations led to excellent overall agreement with the observed spectral patterns. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The stability of the molecule arising from hyper conjugative interactions and the charge delocalization has been analyzed by using Natural Bond Orbital (NBO) analysis. UV-Vis spectrum of the compound was recorded. The calculated HOMO and LUMO energies show that chemical activity of the molecule.

Keywords: DFT; FT-Raman; FTIR; NBO; PED.