Charge-density induced discrimination of halides with a rigid dinuclear copper(II) complex,Molecular Systems Design & Engineering

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Charge-density induced discrimination of halides with a rigid dinuclear copper(II) complex
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2020-05-06 , DOI: 10.1039/d0me00025f
Md Mhahabubur Rhaman _{1,

2,

3,

4} , Mohammad H. Hasan _{3,

4,

5,

6} , Zulfikhar A. Ali _{7,

8,

9,

10,

11} , Douglas R. Powell _{1,

4,

12,

13} , Ritesh Tandon _{3,

4,

5,

6} , Bryan M. Wong _{7,

8,

9,

10,

11} , Md. Alamgir Hossain _{1,

2,

3,

4}

Affiliation

A rigid dinuclear copper(II) complex L based on furan spacers was synthesized and studied for its binding interactions with halides by colorimetric studies, UV-vis titration, and density functional theory (DFT) calculations. Our results from the titration studies demonstrate that L binds each of the halides in the order of fluoride > chloride > bromide > iodide, correlating directly with the charge density of the respective halides. Fully unconstrained DFT geometry optimizations were carried out on both the isolated L and the anion-bound motifs. Binding energies (ΔE) were calculated for each of the optimized geometries, yielding an attractive ΔE value of −92.39, −27.14, −23.16, and −13.37 kcal mol⁻¹ for fluoride, chloride, bromide, and iodide, respectively, which is in accord with our experimental results. The compound has been further investigated for its biocompatibility with HeLa cells, demonstrating an excellent cell viability up to 500 μM concentration.

中文翻译：

电荷密度诱导的区分具有刚性双核铜（II）配合物的卤化物

合成了一种基于呋喃间隔基的刚性双核铜（II）配合物L，并通过比色研究，紫外可见滴定和密度泛函理论（DFT）计算研究了其与卤化物的结合相互作用。我们从滴定研究中得出的结果表明，L以氟离子>氯离子>溴离子>碘离子的顺序结合每个卤化物，与各自卤化物的电荷密度直接相关。对分离的L和与阴离子结合的基序都进行了完全不受约束的DFT几何优化。对每个优化的几何结构计算结合能（ΔE），从而产生有吸引力的ΔE氟化物，氯化物，溴化物和碘化物的值分别为-92.39，-27.14，-23.16和-13.37 kcal mol ^-1，这与我们的实验结果一致。对该化合物与HeLa细胞的生物相容性进行了进一步研究，显示了高达500μM浓度的优异细胞活力。

更新日期：2020-05-06

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