Exploration of the Electronic, Spectroscopic Properties, and Bonding of an Antimalarial Drug of Chromium Arene–Quinoline Half Sandwich Complex in Aqueous Solution: A PCM Investigation

Abstract

In this paper, using the mPW1PW91 functional, quantum chemical calculations were used to explore electronic, spectroscopic properties and bonding of an antimalarial drug of chromium arene–quinoline half sandwich complex in gas and aqueous phases. The solvent effects were examined using the self-consistent reaction field theory (SCRF) based on the polarizable continuum model (PCM). Reactivity parameters of the complex and chloroquine were compared. The molecular properties of these molecules were related to their biological activity. The studied complex and chloroquine's octanol-water partition coefficient (log P) were calculated and compared. The correlation between molecular hardness and biological activity was illustrated. The temperature dependence of thermodynamic parameters of the complex was investigated. Cr-C bonds in the studied drug were illustrated using NBO and QTAIM analyses.