Molecular Mechanics (MM3) Parameters for Ruthenium(II)-Polypyridyl Complexes.

Inorganic chemistry

PubMedID: 11670532

Brandt P, Norrby T, Åkermark B, Norrby PO. Molecular Mechanics (MM3) Parameters for Ruthenium(II)-Polypyridyl Complexes. Inorg Chem. 1998;37(16):4120-4127.
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 system, have been utilized in the parametrization. The performance of the force field and the quality of each parameter is analyzed. A clear qualitative correlation have been found between coordination geometry and emission properties for the ruthenium polypyridyl complexes examined in this paper.