Synthesis, crystal structure, spectroscopy and quantum chemical investigations of hexahydroquinoline molecule

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.

GRAPHICAL ABSTRACT

KEYWORDS:

• XRD
• MEP
• HOMO–LUMO
• NLO
• Hirshfeld surface analysis

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 [52].

Additional information

Funding

This study was supported by the Scientific Research Unit of Hacettepe University (Project no: THD 2017-13452). RJB is grateful for NSF award 1205608 for partial funding of this research, to Howard University Nanoscience Facility to access to liquid nitrogen, and the NSF–MRI programme (grant number CHE0619278) for funds to purchase the X-ray diffractometer.