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首页> 外文期刊>Zeitschrift fur Naturforschung, B. A Journal of Chemical Sciences >Glutamyl-glutamate - a tailor-made chelating ligand for the [Be4O](6+) core in basic beryllium complexes and implications on investigations on the origins of chronic beryllium disease
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Glutamyl-glutamate - a tailor-made chelating ligand for the [Be4O](6+) core in basic beryllium complexes and implications on investigations on the origins of chronic beryllium disease

机译：谷氨酰胺基谷氨酸盐-量身定制的基本铍配合物中[Be4O]（6+）核心的螯合配体，对慢性铍病的起源研究有启示意义

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摘要

Density functional theory calculations suggest that L-glutamyl-L-glutamate [H-Glu-Glu-H](2-) can act as an efficient chelating ligand in basic beryllium carboxylates of type Be4O(RCO2)(6). An exergonic energy balance of -10.6 kcal mol(-1) for the substitution of two [AcO](-) anions by one [H-Glu-Glu-OH](2-) dianion in Be4O(AcO2)(6) has been calculated; for a second and third substitutions, the computed energy release amounts to -9.3, and -11.3 kcal mol(-1). The coordination geometry of the complexes shows a trend toward less deviation from local octahedral symmetry with increasing number of [H-Glu-Glu-OH](2-) ligands. The implications of these findings for the yet unknown molecular origins of chronic beryllium disease (CBD) are discussed, and a Be4O moiety is suggested as the beryllium species engaged in CBD.
机译：密度泛函理论计算表明，L-谷氨酰基-L-谷氨酸[H-Glu-Glu-H]（2-）可以作为Be4O（RCO2）（6）型碱性铍羧酸盐中的有效螯合配体。在Be4O（AcO2）（6）中用一个[H-Glu-Glu-OH]（2-）二价阴离子取代两个[AcO]（-）阴离子的-10.6 kcal mol（-1）的运动能平衡为已计算;对于第二和第三次取代，计算出的能量释放量为-9.3和-11.3 kcal mol（-1）。配合物的配位几何显示出随着[H-Glu-Glu-OH]（2-）配体数量的增加而趋向于偏离局部八面体对称的趋势。讨论了这些发现对慢性铍病（CBD）的未知分子起源的影响，并建议Be4O部分作为参与CBD的铍物种。

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