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

Bülbül H., Cetin G., Köysal Y., ŞİMŞEK R., Yildirim S. O., Tanak H., ...More

MOLECULAR PHYSICS, vol.122, no.18, 2024 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 122 Issue: 18
  • Publication Date: 2024
  • Doi Number: 10.1080/00268976.2024.2320784
  • Journal Name: MOLECULAR PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Chimica, Compendex, INSPEC, Metadex, DIALNET
  • Keywords: Hirshfeld surface analysis, HOMO–LUMO, MEP, NLO, XRD
  • Ondokuz Mayıs University Affiliated: Yes

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. [GRAPHICS]