Abstract
The synthesis and crystal structure of benzyl 4-([1,1'-biphenyl]-4-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate are described. Single crystal X-ray diffraction of title molecule was used to investigate the crystal structure. The most stable optimised structure was identified using the B3LYP/6-31 + G(d) method. IR, 1H-NMR and elemental analysis of the title compound were performed. Besides, frontier molecular orbitals, molecular electrostatic potential, and thermodynamic properties were investigated by theoretically. In order to explore the nonlinear optical properties were performed theoretically. Hirshfeld analysis was also performed to determine the interactions of the molecule.
Disclosure statement
No potential conflict of interest was reported by the author(s).
Data availability statement
CCDC 2250906 contain the supplementary crystallographic data for this paper. This data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif. For the decimal rounding of numerical parameters and su values, the rules of IUCr have been employed [Citation52].