Chloroquine (CQ) and Hydroxychloroquine (HCQ) have a low safety margin and its toxic effects are closely related to the ingested dose. Both drugs were tested for reactivity under different conditions but still need to be understood. A thermodynamic and kinetic study with control the electronic properties also show the reaction of the molecule. In this study, theoretical calculations have been performed using Density Functional Theory (DFT) and Hartree-Fock (HF) to find the band gap energy and determine a suitable basis set. A computation based on B3LYP level was accomplished to obtain the geometrical structures for both CQ and HCQ molecules. Based on the B3LYP/6-31G(d,p) basis set, DFT measurements of frontier molecular orbitals and molecular electrostatic potentials have been implemented for both CQ and HCQ. The atomic charge distribution of nitrogen and oxygen is calculated for CQ and HCQ using DFT and HF on a basis set 6-31G**. Ab initio DFT with HF at 6-31G** basis set is performed for thermodynamic analysis for both CQ and HCQ structures.

中文翻译：

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氯喹和羟氯喹反应性的理论分析

氯喹（CQ）和羟氯喹（HCQ）的安全系数很低，其毒性作用与摄入剂量密切相关。两种药物均在不同条件下进行了反应性测试，但仍需了解。通过控制电子性质的热力学和动力学研究也显示了分子的反应。在这项研究中，已经使用密度泛函理论（DFT）和Hartree-Fock（HF）进行了理论计算，以找到带隙能量并确定合适的基础集。完成了基于B​​3LYP水平的计算以获得CQ和HCQ分子的几何结构。基于B3LYP / 6-31G（d，p）基集，已经对CQ和HCQ进行了前沿分子轨道和分子静电势的DFT测量。对CQ和HCQ结构进行热力学分析，并在6-31G **基础上进行了具有HF的从头算DFT。