Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrational and quantum chemical calculations

Authors : Kamuran SARAÇ

Pages : 17-21

Doi:10.17678/beuscitech.907056

View : 19 | Download : 9

Publication Date : 2021-06-13

Article Type : Research Paper

Abstract :The aim of the study was to synthesize 4-Coumarinyl-4-nitrobenzoate and detect its experimental and theoretical properties. 4-Coumarinyl-4-nitrobenzoate was synthesized using by the nucleophilic adduction-separation reaction of aroyl compounds. In this context 4-coumarinyl 4-nitrobenzoate compound has been characterized both experimentally and theoretically by using quantum chemical calculations and spectral techniques. Quantum chemical calculations such as the molecular geometry, geometric structure, and geometric parameters of the title compound were calculated with the 6-311G insert ignore into journalissuearticles values(d, p); basis set. Quantum chemical calculations of electronic properties such as energy difference between HOMO-LUMO, chemical hardness and chemical softness were made. Molecular electrostatic potential insert ignore into journalissuearticles values(MEP); surface of 4-Coumarinyl-4-nitrobenzoate was obtained.
Keywords : Density Functional Theory, MEP, HOMO LUMO