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.
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页码：4120 / 4127
页数：8
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