2,4-Dimorpholino-4-yl-6-(4-nitrophenoxy)-[1,3,5]-triazine: Structural and spectroscopic study using experimental and DFT method

Abstract

Abstract 2,4-Dimorpholino-4-yl-6-(4-nitrophenoxy)-[1,3,5]-triazine (DMNT) was synthesized and the molecular structure and vibrational frequencies were studied by density functional theory (DFT) method. The functional used was Becke’s three parameter exchange functional combined with the Lee-Yang-Parr correlation (B3LYP) and the standard basis set was 6-31G(d) for all atoms. The Fourier Transform-Infra Red (FT-IR) and FT-Raman spectra of DMNT were recorded and complete assignments of the observed vibrational frequencies are done. The assignments were confirmed by isotopic labelling. The structural parameters, harmonic vibrational frequencies, IR intensities and Raman intensities of DMNT in the ground-state were also computed. Non-linear optical behaviour of DMNT was analysed by examining the properties like electric dipole moment, polarizability and hyperpolarizability. Molecular properties such as ionization potential, electro-negativity, chemical potential and chemical hardness were obtained from molecular orbital analysis. Hyper conjugative interaction and charge delocalization taking place in DMNT was confirmed by Natural bond analysis studies. UV-Vis spectrum of DMNT was also recorded to understand the electronic properties. Graphical Abstract: