Molecular mechanics (MM3*) parameters for ruthenium(II)-polypyridyl complexes

被引：69

作者：

Brandt, P

Norrby, T

Akermark, E

Norrby, PO

机构：

[1] Royal Danish Sch Pharm, Dept Med Chem, DK-2100 Copenhagen, Denmark

[2] Royal Inst Technol, Dept Chem Organ Chem, S-10044 Stockholm, Sweden

来源：

INORGANIC CHEMISTRY | 1998年 / 37卷 / 16期

关键词：

D O I：

10.1021/ic980021i

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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 propel-ties for the ruthenium polypyridyl complexes examined in this paper.

引用

页码：4120 / 4127

页数：8

共 97 条

[91] A dinuclear ruthenium(II) complex with the dianion of 2,5-dihydroxy-1,4-benzoquinone as bridging ligand, redox, spectroscopic, and mixed-valence properties [J].