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Metodologia para obtenção de parâmetros de mecânica molecular aplicados a compostos de coordenação

Author(s): Almeida Carlos Henrique Ferreira | Machuca-Herrera Juan Omar | Machado Sérgio de Paula

Journal: Química Nova
ISSN 0100-4042

Volume: 25;
Issue: 6a;
Start page: 957;
Date: 2002;
Original page

Keywords: molecular mechanics | force constant | coordination compounds

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.

Tango Jona
Tangokurs Rapperswil-Jona

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