- Bitlis Eren University Journal of Science and Technology
- Vol: 11 Issue: 1
- Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrati...
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 : 12 | Download : 5
Publication Date : 2021-06-13
Article Type : Research
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 (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 (MEP) surface of 4-Coumarinyl-4-nitrobenzoate was obtained.Keywords : Density Functional Theory, MEP, HOMO-LUMO