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Spacial Structure of Cationic phosphorus ligand-Ru （Ⅱ） Halide Complexes-by DFT Study

Chinese Chemical Letters 2005年第11期16卷 1555-1558页

作者： Yi Xin ZHAO Shu Guang WANG School of Chemistry and Chemical Technology Shanghai Jiaotong University Shanghai 200240

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 87.4 to 90.3 degree. It is different from the common view of asymmetric organic chemists＇ that θ directly influences βn.

关键词： chiral phosphorus ligand DFT dihedral angle(θ) natural bite angle(βn).

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Inherently chiral 6,7-Diphenyldibenzo [e,g][1,4]diazocine: Enantioselective Synthesis and Application as a ligand Platform

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CCS Chemistry 2023年第4期5卷 982-993页

作者： Yu Luo Xilong Wang Weiming Hu Yan Peng Chaoqin Wang Ting Yu Sidi Cheng Jing Li Yimiao He Chunfang Gan Shuang Luo Qiang Zhu State Key Laboratory of Respiratory Disease Guangzhou Institutes of Biomedicine and HealthChinese Academy of SciencesGuangzhou 510530 University of Chinese Academy of Sciences Shijingshan DistrictBeijing 100049 Guangxi Key Laboratory of Natural Polymer Chemistry and Physics College of Chemistry and MaterialsNanning Normal UniversityNanning 530001

Inherently chiral 6,7-diphenyldibenzo[e,g][1,4]diazocine(DDD)has been synthesized enantioselectively for the first time via chiral phosphoric acid(CPA)-catalyzed cyclocondensation of readily available[1,1′-biphenyl]-2,2′-diamine(1a)and benzil(2a)in 82%yield,with 98%ee under mild reaction *** strategy could also be applied to racemic biaryl diamines through kinetic *** unexpectedly high interconversion energy barriers between the enantiomers(ΔG=39.5 kcal/mol)and the chemical stability rendered DDD an ideal platform for developing new chiral ligands and *** inherently chiralDDD-based phosphoramidites,phosphoric acid,mono-and diphosphine ligands were prepared from optically pure diphenol derivative DDDOL as a common *** asymmetric reactions catalyzed by Pd or Rh in the presence of newly developed ligands exhibited comparable or even better enantioselectivities than the corresponding BINOLor SPINOL-derived *** functional theory calculation revealed the origin of the enantioselectivity during the process.

关键词： inherent chirality enantioselective synthesis 6,7-diphenyldibenzo[e,g]diazocine chiral phosphoric acid chiral phosphorus ligand

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Spacial Structure of Cationic phosphorus ligand–Ru (II) Halide Complexes—by DFT Study

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Chinese Chemical Letters 2005年第11期 139-142页

作者： Yi Xin ZHAO, Shu Guang WANG* School of Chemistry and Chemical Technology, Shanghai Jiaotong University, Shanghai 200240

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 87.4 to 90.3 degree. It is different from the common view of asymmetric organic chemists’ that θ directly influences βn.

关键词： chiral phosphorus ligand DFT dihedral angle (θ) natural bite angle (βn)

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