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)