MOLECULAR MECHANICS (MM3-ASTERISK) PARAMETERS FOR RUTHENIUM(II)-POLYPYRIDYL COMPLEXES

Authors
BRANDT P NORRBY T AKERMARK E NORRBY PO
Citation
P. Brandt et al., MOLECULAR MECHANICS (MM3-ASTERISK) PARAMETERS FOR RUTHENIUM(II)-POLYPYRIDYL COMPLEXES, Inorganic chemistry, 37(16), 1998, pp. 4120-4127
Citations number
95
Categorie Soggetti
Chemistry Inorganic & Nuclear
Journal title
Inorganic chemistry → ACNP
ISSN journal
00201669
Volume
37
Issue
16
Year of publication
1998
Pages
4120 - 4127
Database
ISI
SICI code
0020-1669(1998)37:16<4120:MM(PFR>2.0.ZU;2-M
Abstract
We have developed molecular mechanics parameters for Ru-II-polypyridyl coordination compounds with the MM3 force field in MacroModel. X-ray structures, together with a B3LYP frequency calculation on a model sy stem, have been utilized in the parametrization. The performance of th e force field and the quality of each parameter is analyzed. A clear q ualitative correlation have been found between coordination geometry a nd emission propel-ties for the ruthenium polypyridyl complexes examin ed in this paper.