TY  - JOUR
TI  - ORBITAL INTERACTIONS AND STABILIZATION ENERGIES OF METHYL 5-6
DIHYDRO BENZO(H) QUINOLINE-4-CARBOXYLATE
AB  - 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
AU  - Kus, Nihal
DO  - 10.20290/estubtdb.1015146
PY  - 2021
JO  - Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi b- Teorik Bilimler
VL  - 9
IS  - ICONAT Special Issue
SN  - 2667-419X
SP  - 74
EP  - 84
DB  - TRDizin
UR  - http://search/yayin/detay/519005
ER  -