Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler 2667-419X Eskisehir Technical University 10.20290/estubtdb.1015146 Engineering Mühendislik ORBITAL INTERACTIONS AND STABILIZATION ENERGIES OF METHYL 5-6 DIHYDRO BENZO(H) QUINOLINE-4-CARBOXYLATE ORBITAL INTERACTIONS AND STABILIZATION ENERGIES OF METHYL 5-6 DIHYDRO BENZO(H) QUINOLINE-4-CARBOXYLATE https://orcid.org/0000-0003-4162-7152 Kuş Nihal Eskişehir Teknik Üniversitesi 12 24 2021 9 Iconat Special Issue 2021 74 84 10 26 2021 11 10 2021 Copyright © 2010, Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler 2010 Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler

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.

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.

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