ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
Registr. No.: MK SR 9/7

Published monthly
 

Spectroscopic and DFT investigations of 8-hydroxy quinoline-5-sulfonic acid-5-chloro-8-hydroxyquinoline cocrystal

B. Sureshkumar, Y. Sheena Mary, Y. Shyma Mary, and S. Suma

Department of Chemistry, SN College, Kollam, India

 

E-mail: marysheena2018@rediffmail.com

Received: 14 October 2020  Accepted: 2 March 2021

Abstract:

In this study, solvent-assisted co-grinding method is used to form the cocrystal of 8-hydroxy quinoline-5-sulfonic acid (HQS) and 5-chloro-8-hydroxyquinoline (CHQ). In order to determine spectroscopic and electronic properties, the theoretical characterization has been carried out. Charge delocalization patterns and second-order perturbation energies of the most interacting orbitals have also been computed and predicted. Geometrical parameters are in agreement with reported values. Molecular electrostatic potential plot predicts the reactive sites and electropositive potential region is around the hydrogen atom bonded through the nitrogen atoms, negative potentials on oxygen atoms and phenyl rings. Molecular docking of the study of the HQS-CHQ molecule has been performed for the receptors, 3C52, 4IIT, 3QYD and 4FGY.

Keywords: DFT; FTIR; FT-Raman; Quinoline

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-021-01579-x

 

Chemical Papers 75 (7) 3387–3399 (2021)

Friday, March 29, 2024

IMPACT FACTOR 2021
2.146
SCImago Journal Rank 2021
0.365
SEARCH
Advanced
VOLUMES
European Symposium on Analytical Spectrometry ESAS 2022
© 2024 Chemical Papers