Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.13087/3240
Title: ORBITAL INTERACTIONS AND STABILIZATION ENERGIES OF METHYL 5-6 DIHYDRO BENZO(H) QUINOLINE-4-CARBOXYLATE
Authors: Kuş, Nihal
Keywords: 
Issue Date: 2021
Abstract: 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
URI: https://doi.org/10.20290/estubtdb.1015146
https://search.trdizin.gov.tr/yayin/detay/519005
https://hdl.handle.net/20.500.13087/3240
ISSN: 2667-419X
Appears in Collections:Fizik Bölümü Koleksiyonu
TR-Dizin İndeksli Yayınlar Koleksiyonu

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