Spectroscopic, Hirshfeld surface, X-ray diffraction methodologies and local & global chemical activity calculations of 5-(2-methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile

Abstract

The new compound of 5-(2-Methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile was synthesized and structure was characterized by using XRD, FT-IR and NMR techniques. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-31 + G(d) basis set. Theoretical calculations help to obtaining detailed information about chemical activity, electrophilic/nucleophilic nature, molecular and chemical properties that can not be obtained by experimental ways. Accordingly, molecular electrostatic potential, hardness/softness parameters, net charges analyses were investigated to gain electrophilic/nucleophilic nature of molecule. Also, the electron density based local reactivity descriptors such as Fukui functions were discussed with regard to electrophilic/nucleophilic nature. The results from natural bond orbital analysis were analyzed interms of the hybridization of atoms and the electronic structure of the title molecule. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis. The dipole moment (μ) and polarizability (α), and first order hyperpolarizability (β) of the molecule was reported and the results of these were given information about the material capability to generate non-linear effects (NLO). The interactions between the molecule with DNA bases such as adenine, cytosine, guanine, and thymine were investigated by using the ECT (electrophilicity-based charge transfer) method and ΔN (charge transfer).