Özet:

(2-amino-5-nitrofenil)-(2-chlorofenil)methanon (C13H9ClN2O3) molecular structure analysis, vibration wave numbers, NMR chemical switches and electronic characteristics (UV-Vis. (Ultraviol and visible light), HOMO-LUMO (Highest filled molecular orbital-Lowest empty molecular orbital) and MEP (Molecular Electrostatic Potential) were theoretically studied. Basic molecular geometry parameters, vibration frequencies, magnetic and electronic characteristics were calculated in the base set 6-311++G(d,p) by the DFT/B3LYP method to compare with experimental data obtained from literature. The attribution of vibration wave numbers was done using the VEDA 4 program with the potential energy distribution analysis (PED). In addition, HOMO-LUMO analyses of (2-amino-5-nitrofenil)-(2-chlorofenil)methanone and molecular electrostatic potential surface (MEPs), electronic transitions and interaction areas in the molecule were studied.

Anahtar Kelimeler:

Özet:

The analyses of molecular structure, vibrational wavenumbers, proton and carbon NMR chemical shifts and electronic properties (UV-Vis., HOMO-LUMO and MEP) of (2-amino-5-nitrophenyl)-(2-chlorophenyl)methanone (C13H9ClN2O3) have been studied theoretically. The molecular geometry parameters, vibrational frequencies, magnetic and electronic properties have been computed by using DFT/B3LYP with the 6-311++G(d,p) basis set in the ground state to compare the experimental data obtained from the literature. The assignments of the vibrational wavenumbers have been performed by potential energy distribution (PED) analysis by using VEDA 4 software. Additionally, HOMO-LUMO analyses and molecular electrostatic potential (MEP) surface of (2-amino-5-nitrophenyl)-(2-chlorophenyl)methanone have been studied to clarify electronic transitions and interaction sites in the molecule.