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首页> 外文期刊>Applied Magnetic Resonance >High-field EPR Study of the Effect of Chloride on Mn2+ Ions in Frozen Aqueous Solutions
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High-field EPR Study of the Effect of Chloride on Mn2+ Ions in Frozen Aqueous Solutions

机译：氯化物对冷冻水溶液中Mn 2 + 离子影响的高场EPR研究

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摘要

The effect of chloride concentration on Mn2+ (S = 5/2, I = 5/2) ions in frozen aqueous solutions is studied by high-field high-frequency electron paramagnetic resonance (HFEPR). The usually six sharp lines characteristic of Mn2+ ions, arising from the m s = −1/2 → 1/2 transition, is modified by the addition of Cl− anions and the six resonances become much broader and more complex. This new feature likely arises from the ligation of one Cl− anion to a hydrated Mn2+ ion forming a [Mn(H2O)5Cl]− complex. This complex increases linearly with Cl− concentration with an association constant of K a, apparent = 61 M−1. The structure of the putative chloride complex was studied using density functional theory calculations and the expected zero-field interaction of such a manganese center was calculated using the superposition model. The predicted values were similar to those determined from the simulation of the spectrum of the m s = −5/3 → −3/2 transition of the chloride complex. This effect of Cl− anions occurs at biologically relevant concentration and can be used to probe the Mn2+ ions in cellular and protein environments.
机译：通过高场高频电子顺磁共振（HFEPR）研究了氯化物浓度对冷冻水溶液中Mn 2 + （S = 5/2，I = 5/2）离子的影响。通常，由m s = -1/2→1/2跃迁产生的Mn 2 + 离子的六条特征线通常通过添加Cl < sup>-阴离子和六个共振变得更加广泛和复杂。这一新特征可能是由于一个Cl -阴离子与水合Mn 2 + 离子的连接形成[Mn（H 2 O） 5 Cl] -复合物。该络合物随Cl -浓度线性增加，缔合常数为K a，表观 = 61 M -1 。使用密度泛函理论计算研究了假定的氯化物配合物的结构，并使用叠加模型计算了这种锰中心的预期零场相互作用。预测值类似于从模拟氯化物配合物的 s = -5/3→-3/2跃迁的光谱确定的预测值。 Cl -阴离子的这种作用在生物学上相关的浓度下发生，可用于探测细胞和蛋白质环境中的Mn 2 + 离子。

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