Spacial Structure of Cationic Phosphorus Ligand-Ru （II） Halide Complexes-by DFT Study
摘要
The full-parameter geometry optimization of cationic (S)-BINAP-Ru (Ⅱ) halide complex was performed by DFT method using B3LYP, PW91 and PBE potentials with several basis sets. PW91 with 3-21G / SDD basis sets is found to be the most suitable method with consideration of both precision and efficiency. The dihedral angles (θ) of the binaphthyl or biphenyl with different phosphorus ligand-Ru (Ⅱ) halide complexes were found changing from 59.9 to 79.3 degree, while the natural bite angle (βn) of those complexes only changes from 87.4to 90.3 degree. It is different from the common view of asymmetric organic chemists' that θ directly influences βn.
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Yi, Xin, Yixin Zhao, 等. Spacial Structure of Cationic Phosphorus Ligand-Ru （II） Halide Complexes-by DFT Study[J]. 中国化学快报：英文版, 2005.
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