Crystal Structure, DFT Study, Hirshfeld Surface Analysis and Energy Frameworks Investigation of Benzyl 1-benzyl 2-oxo-1,2-dihydroquinoline-4-carboxylate

Authors

  • Ajay Kumar P. G. Department of Chemistry, Langat Singh College, B.R.A. Bihar University, Muzaffarpur, Bihar 842001, India.
  • Md. Serajul Haque Faizi P. G. Department of Chemistry, Langat Singh College, B.R.A. Bihar University, Muzaffarpur, Bihar 842001, India.
  • Asif Jamal P. G. Department of Chemistry, Langat Singh College, B.R.A. Bihar University, Muzaffarpur, Bihar 842001, India.
  • Joel T. Mague Department of Chemistry, Tulane University, New Orleans, LA 70118, USA.

DOI:

https://doi.org/10.9734/bpi/pcsr/v6/18411D

Keywords:

Crystal structure quinoline, quinolone, hirshfeld surface

Abstract

The two benzyl rings in the title quinoline derivative, C24H19NO3, are inclined to the quinoline ring mean plane by 74.09  and 89.43 (7)o, respectively, and to each other by 63.97 (10)o. The carboxylate group is twisted from the quinoline ring mean plane by 32.2 (2) . Bifurcated C-H, H...O hydrogen bonds connect molecules in the crystal, forming layers parallel to the ac plane. The two layers of the crystal are connected by C-H...\(\pi\)  interactions, and C-H...O contact form an S(6) ring motif. The HOMO-LUMO energy gap was found to be 0.15223 a.u. and the Hirshfeld surface analysis exhibited that H H (46.6 %) intermolecular interaction played a key role in the Hirshfeld surface of the title compound.

Published

2023-02-14

How to Cite

Ajay Kumar, Md. Serajul Haque Faizi, Asif Jamal, & Joel T. Mague. (2023). Crystal Structure, DFT Study, Hirshfeld Surface Analysis and Energy Frameworks Investigation of Benzyl 1-benzyl 2-oxo-1,2-dihydroquinoline-4-carboxylate. Progress in Chemical Science Research Vol. 6, 54–69. https://doi.org/10.9734/bpi/pcsr/v6/18411D

Issue

Progress in Chemical Science Research Vol. 6

Section

Chapters