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《中国稀土学报:英文版》
>Molecular modeling of the octacoordinated tetracarbonato-Nd(III), Nd(CO_3)_4^(5-), complex and its nonacoordinated fluoro- and aquo-adducts
Molecular modeling of the octacoordinated tetracarbonato-Nd(III), Nd(CO_3)_4^(5-), complex and its nonacoordinated fluoro- and aquo-adducts
Theoretical investigation on the structures of the octacoordinated [Nd(CO3)4]5-and the nonacoordinated [Nd(CO3)4.OH2]5-complexes, using the SPARKLE parameters of the lanthanides within MOPAC, revealed that they possessed dodecahedral and square antiprismatic structures respectively with an average Nd-O distance of 0.249 nm. These structures and the Nd-O distances agreed well with those experimentally found in the crystal structures. Replacing the water molecule with a fluoride ion or a mondentatecarbonato ligand resulted in a nonacoordinated distorted square antiprismatic structures where the trans-carbonato groups were twisted. The corresponding decacoordinated structures with two fluoride ions or a bidentatecarbonato group, [Nd(CO3)4·F2]7-and [Nd(CO3)5]7-, were also investigated. In both cases considerable twisting of the transcarbonato groups was observed.
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