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
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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.
期刊介绍：
Biointerface Research in Applied Chemistry is an international and interdisciplinary research journal that focuses on all aspects of nanoscience, bioscience and applied chemistry. Submissions are solicited in all topical areas, ranging from basic aspects of the science materials to practical applications of such materials. With 6 issues per year, the first one published on the 15th of February of 2011, Biointerface Research in Applied Chemistry is an open-access journal, making all research results freely available online. The aim is to publish original papers, short communications as well as review papers highlighting interdisciplinary research, the potential applications of the molecules and materials in the bio-field. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible.
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