Synthesis and DFT studies of novel ethyl 2-((4,6-bis((E)-3,4-dimethoxystyryl)pyrimidin-2-yl)oxy) acetate

The pyrimidine ring is prevalent in nature as it is a nitrogenous base in deoxyribonucleic acid (DNA) and ribonucleic acid (RNA). The potential use of heterocyclic aromatic compounds in nonlinear optics (NLO) and medicine has made them significant pharmacophores. Given the significance of the 4,6-dimethylpyrimidin-2-ol derivatives, we have selected novel bis-styryl pyrimidine derivative, more specifically ethyl 2-((4,6-bis(( E )-3,4-dimethoxystyryl)pyrimidin-2-yl)oxy) acetate (3) , for our nonlinear optical study and comparative evaluation. The density functional theory (DFT) results for the structural parameters at the B3LYP/6–31 G(d,p) level exhibited strong agreement with the experimental data, thereby validating the purity of compound 3 . The vibrational study of 3 was carried out using DFT calculations based on the B3LYP/6–31 G(d,p) level of theory. Natural bonding orbital (NBO) research has been utilized to acquire insights into noncovalent interactions. Various characteristics, such as HOMO-LUMO energies and global reactivity parameters, were determined using DFT simulations. We calculated the molecular electronic potential (MEP) of 3 . The photophysical properties of the examined molecules were assessed using time-dependent DFT (TDDFT) at the B3LYP/6–31 G(d,p) level of theory. The B3LYP/6–31 G(d,p) functional was used in DFT calculations to conduct nonlinear optical (NLO) investigations. The nonlinear optical (NLO) capabilities of 3 exceeded those of the conventional molecule, signifying an important NLO feature for hybrid applications related to optoelectronics. • An efficient, clean and economical synthesis of ethyl 2-((4,6-bis(( E )-3,4-dimethoxystyryl)pyrimidin-2-yl)oxy) acetate. • Computational (DFT) and spectroscopic studies of ethyl 2-((4,6-bis(( E )-3,4-dimethoxystyryl)pyrimidin-2-yl)oxy) acetate. • UV-Vis., NBO and NLO analysis. • Chemical reactivity was explained with the aid of global and local electronic descriptors.