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首页> 外文期刊>Structural Chemistry >Complexation reactions, electronic properties, and reactivity descriptors of cysteamine-based ligands in aqueous solution: a PCM/DFT study
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Complexation reactions, electronic properties, and reactivity descriptors of cysteamine-based ligands in aqueous solution: a PCM/DFT study

机译：络合反应，电子性质和水溶液中的胱胺基配体的反应性描述符在水溶液中：PCM / DFT研究

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摘要

Computational approaches based on density functional theory (DFT) combined with polarizable continuum model (PCM) of solvation have been used to probe the likelihood of complexation in water between oxo-vanadium(IV) and various medicinal cysteamine-based ligands. The experimental electronic spectra of a complex formed by oxo-vanadium(IV) and penicillamine in water agree well with the theoretical spectra based on the time-dependent density functional theory (TD-DFT) calculations. Among all density functionals adopted, CAM-B3LYP outperforms the others in predicting both structural and spectroscopic properties of oxo-transition metal complexes of cysteamine-based ligands. A variety of chelation behaviors have been found for the ligands tested, depending on the choice of substituent added to the cysteamine backbone. Solvation has a great impact on the thermodynamic driving force for cysteine and its derivatives to undergo complexation. In all cases, the thiolate sulfur atom forms stronger coordination bond than either the amine nitrogen or carboxylate oxygen atoms. Based on the thermodynamic and nucleophilicity index calculations, penicillamine has the highest potential to form complex with oxo-vanadium(IV).
机译：基于密度泛函理论（DFT）的计算方法与溶解化的可极化连续模型（PCM）结合起来探讨了氧钒（IV）和各种药物胱胺基配体之间水中络合的可能性。基于时间依赖性密度泛函理论（TD-DFT）计算，在水中由氧代钒（IV）和青霉素形成的复合物的实验电子光谱与理论光谱很好。在所采用的所有密度函中，CAM-B3LYP在预测基于胱胺基配体的氧气转换金属配合物的结构和光谱性质方面优于其他功能。已发现测试的配体的各种螯合行为，这取决于添加到半胱胺骨筒骨架中的取代基的选择。溶剂化对半胱氨酸的热力动力驱动力以及其衍生物进行络合的巨大影响。在所有情况下，硫醇酸酯硫原子形成较强的配位键，而不是胺氮或羧酸盐氧原子。基于热力学和亲核指数的计算，青霉素具有最高的潜力与氧代钒（IV）形成复合物。

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