Molecular modeling of the octacoordinated tetracarbonato-Nd(III), [Nd(CO3)4], complex and its nonacoordinated fluoro- and aquo-adducts |
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| Authors: | SP Sinha Alfredo M Simas Gustavo LC Moura |
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| Affiliation: | a Scientific Research & Development, 6565 Willowick Place, Dayton, Ohio 45459-3005, USA;b Departamento de Quimica Fundamental, CCEN, Universidade Federal de Pernambuco, 50590-470, Recife, PE, Brazil |
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| Abstract: | 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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| Keywords: | lanthanides theoretical molecular models octacoordination carbonato complexes adducts MOPAC SPARKLE rare earths |
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