ORBITAL INTERACTIONS AND STABILIZATION ENERGIES OF METHYL 5-6 DIHYDRO BENZO(H) QUINOLINE-4-CARBOXYLATE

Yıl 2021, , 74 - 84, 24.12.2021

Nihal Kuş

https://doi.org/10.20290/estubtdb.1015146

Cited By: 1

Öz

Quinolines are aromatic compounds consisting of benzene rings with a pyridine heterocyclic system. In this study, the structure and orbital interactions of the methyl 5-6 dihydro benzo(h) quinolone-4-carboxylate (MDQC) molecule, which is a quinoline derivative, were analyzed. In the calculation using the B3LYP/6-311++g(d,p) level, three conformers were found in the minimum energy state according to the O=C-O-C dihedral angle scan. The energy difference (E+ZPV) between the conformers was calculated ca. 1.9 and 34.8 kJ mol-1, respectively. The relative stability of the conformers was explained using the natural bond orbital (NBO) method and performed. The Fock matrix equation calculated donor and acceptor pairs and orbital energies for NBO pairs for the most stable conformer (MDQC-1). Dominant orbital interactions of selected NBOs for MDQC-1 were calculated at the theory level B3LYP/6-311++g(d,p) and plotted. The molecular electrostatic potential (MEP) surfaces were calculated by the DFT/B3LYP/6-311++g(d,p) method and drawn. NBO charges were calculated for MDQC-1 and MDQC-2 and analyzed.

Anahtar Kelimeler

Methyl 5-6 dihydro benzo(h) quinolone-4-carboxylate, NBO, Orbital interaction, Stabilization energy.

Destekleyen Kurum

Eskisehir Technical University Commission of Research Project

Proje Numarası

20ADP144

Teşekkür

This work was supported by the Eskisehir Technical University Commission of Research Project under grant no: 20ADP144.

ORBITAL INTERACTIONS AND STABILIZATION ENERGIES OF METHYL 5-6 DIHYDRO BENZO(H) QUINOLINE-4-CARBOXYLATE

Öz

Quinolines are aromatic compounds consisting of benzene rings with a pyridine heterocyclic system. In this study, the structure and orbital interactions of the methyl 5-6 dihydro benzo(h) quinolone-4-carboxylate (MDQC) molecule, which is a quinoline derivative, were analyzed. In the calculation using the B3LYP/6-311++g(d,p) level, three conformers were found in the minimum energy state according to the O=C-O-C dihedral angle scan. The energy difference (deltaE+ZPV) between the conformers was calculated ca. 1.9 and 34.8 kJ mol-1, respectively. The relative stability of the conformers was explained using the natural bond orbital (NBO) method and performed. The Fock matrix equation calculated donor and acceptor pairs and orbital energies for NBO pairs for the most stable conformer (MDQC-1). Dominant orbital interactions of selected NBOs for MDQC-1 were calculated at the theory level B3LYP/6-311++g(d,p) and plotted. The molecular electrostatic potential (MEP) surfaces were calculated by the DFT/B3LYP/6-311++g(d,p) method and drawn. NBO charges were calculated for MDQC-1 and MDQC-2 and analyzed.

Anahtar Kelimeler

Methyl 5-6 dihydro benzo(h) quinolone-4-carboxylate, NBO, Orbital interaction, Stabilization energy

Proje Numarası

20ADP144

Kaynakça

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