On the structure of lead(II) complexes in aqueous solutions. III. Hexanuclear clusters
On the structure of lead(II) complexes in aqueous solutions. III. Hexanuclear clusters
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DOI：
10.1135/cccc19950527
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发表时间：
1995
影响因子：
--
通讯作者：
M. Breza;A. Manová
中科院分区：
文献类型：
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作者：
M. Breza;A. Manová
基于 [Pb 6 (μ 3 -OH) 8 ] 4 + 和 [Pb 6 O(μ 3 -OH) 6 ] 4 + 簇及其水合 [Pb 6 (μ 3 -OH) 8 (H 2 O) 6 ] 4 + 和 [Pb 6 O(μ 3 -OH) 6 (H 2 O) 6 ] 的实验结构和相应电子结构的最佳几何形状使用量子化学的半经验 MNDO 方法研究 4 + 类似物。直接的 Pb-Pb 和 O-O 键在所研究的系统中正在消失。这些团簇之间原子间 Pb-Pb 和 Pb-O 距离的微小差异表明它们无法通过溶液中的最新实验技术来区分。上述两种结构都很稳定，可以在溶液中共存。
Optimum geometries based on experimental structures and corresponding electronic structures of [Pb 6 (μ 3 -OH) 8 ] 4 + and [Pb 6 O(μ 3 -OH) 6 ] 4 + clusters as well as of their hydrated [Pb 6 (μ 3 -OH) 8 (H 2 O) 6 ] 4 + and [Pb 6 O(μ 3 -OH) 6 (H 2 O) 6 ] 4 + analogues are investigated using the semiempirical MNDO method of quantum chemistry. Direct Pb-Pb and O-O bonds are vanishing in the systems under study. Small differences in interatomic Pb-Pb and Pb-O distances between these clusters indicate that they cannot be distinguished by recent experimental techniques in solution. Both the mentioned structures are stable and might coexist in solution.