Construção de campo de força empírico para estudo de complexos de Fe(III) com interesse bioinorgânico


Autoria(s): Herrer,Juan Omar M.; Paes,Lílian Coelho; Benites,Anna Maria Canavarro; Marchiori,Roberto; Machado,Sérgio P.; Machado,Bianca C.
Data(s)

01/04/2006

Resumo

In this work we present a new parametrization in molecular mechanics for studying iron complexes. This force field was implemented in the FORCES 2000 program, developed in our group for studying in coordination compounds of interest in bioinorganic chemistry. Mononuclear and dinuclear iron complexes were studied using this program with good success.

Formato

text/html

Identificador

http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000200018

Idioma(s)

pt

Publicador

Sociedade Brasileira de Química

Fonte

Química Nova v.29 n.2 2006

Palavras-Chave #molecular mechanics #coordination compounds #iron complexes
Tipo

journal article