Produção Nacional
Revisado por pares
Metodologia para obtenção de parâmetros de mecânica molecular aplicados a compostos de coordenação
2002; Brazilian Chemical Society; Volume: 25; Issue: 6a Linguagem: Inglês
10.1590/s0100-40422002000600013
ISSN1678-7064
AutoresCarlos Henrique Ferreira Almeida, Juan O Machuca-Herrera, Sérgio de Paula Machado,
Tópico(s)Inorganic and Organometallic Chemistry
ResumoA 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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