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

Year 2021, Volume: 11 Issue: 1, 17 - 21, 13.06.2021

Kamuran Saraç

https://doi.org/10.17678/beuscitech.907056

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

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