Spacial structure of cationic phosphorus ligand -Ru (II) halide complexes - by DFT study

作者：Zhao, YX; Wang, SG^*

来源：Chinese Chemical Letters, 2005, 16(11): 1555-1558.

• chiral phosphorus ligand
• DFT
• dihedral angle (theta)
• natural bite angle (beta n)

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 (theta) 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 (beta n) of those complexes only changes from 87.4 to 90.3 degree. It is different from the common view of asymmetric organic chemists' that theta directly influences beta n.

• 出版日期2005-11
• 单位上海交通大学