Metodologia para obtenção de parâmetros de mecânica molecular aplicados a compostos de coordenação
A methodology is presented to obtain force field parameters to be used in molecular mechanics. The case of Ru(II) is investigated and the parameters obtained, specially its covalent radii, are employed to model Ru(II) coordination compound. The combined use of molecular mechanics with ab initio methods allowed us to predict the metal-ligand stretching force constant for Ru(II) coordination compounds.
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| Main Authors: | , , |
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| Format: | Digital revista |
| Language: | Portuguese |
| Published: |
Sociedade Brasileira de Química
2002
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| Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422002000600013 |
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