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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.
Theoretical investigation on the structures of the octacoordinated [Nd (CO3) 4] 5-and 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 protocols agreed found well with those experimentally found in the crystal structures. Replacing the water molecule with a fluoride ion or a monatcatecarbonato 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.