铀酰离子配位空间的饱和
SATURATION IN COORDINATION SPACE FOR URANYL COMPOUNDS
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摘要: 本文对151个铀酰配合物结构进行了配位空间堆积计算,发现无论是四角双锥、五角双锥或是六角双锥结构,在铀酰离子的赤道平面上,配位体扇面角之和都接近于180°,误差小于一个配位体。由此说明铀酰的配位饱和实际上是配位空间的饱和。 根据统计结果给出了常见配位体相对于铀酰离子的扇面角参数。这些参数可用来估计某一铀酰化合物结构的稳定性,并可推测新的协同萃取体系。还举例说明了堆积图的用法。Abstract: 151 molecular structures of uranyl compounds are treated in calculating the ligand packing around the equatorial plane of the uranyl ion. It is determined that the average fan angle sums are all close to 180° even with structures of different coordination number. Coordination saturation is thus proved to be space saturation in the uranyl equatorial plane.Fan angle parameters of ordinary ligands are derived in the treatment. For compound UO2AmBnGp steric packing around uranyl ion could be estimated by the following equation:FAS= mFAA +nFAB + pFAc.Various packing diagrams are suggested to estimate the compound stabilities and to construct the synergistic extraction systems.