Spectroscopic Quantum Chemical and Molecular Docking Study of 5,7-Dibromo-8-Quinolinol and Its Spectrophotometrically Investigated Niobium (V) Complex

Abstract

In order to achieve a sensitive, selective and a reproducible method, different physical parameters were closely examined for Nb(V)-5,7-Dibromo-8-quinolinol (DBQ) complex thus giving rise to a novel method for trace determination of pentavalent niobium. The analytical reagent, DBQ was used to determine Niobium (V), spectrophotometrically. The yellow colored complex thus formed due to colorimetric reaction between the two moieties was extracted into chloroform from hydrochloric acid medium. The complex system followed linearity and hence the Beer’s law range of 0.0–7.0 µg Nb (V) ml⁻¹, with an optimum range of determination 2.042–5.082 µg Nb (V) ml⁻¹. The developed method has been tested for its applicability on a variety of synthetic, natural and industrial samples with commendatory results. The investigated complex along with the used ligand was subjected to spectroscopic quantum chemical studies employing DFT technique, NBO analysis, MEP, Fukui functions and molecular docking. Consequently, the theoretical studies deeply enrooted the structural features, reactivity behaviors and bonding interactions in the ligand as well as the complex molecule.

Keywords:

• Extraction
• spectrophotometric determination
• DFT
• NBO analysis
• MEP
• molecular docking

Acknowledgements

Sincere thanks are due to the authorities, Maharishi Markandeshwar (Deemed to be University), Mullana for providing the required facilities to carry out the presented work.

Disclosure statement

No potential conflict of interest was reported by the authors.