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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2015,Vol.31>> Issue(12)>> 2229-2250     doi: 10.3866/PKU.WHXB201510301         中文摘要
Correlation between ECD Spectra and the Absolute Configurations of Chiral Salen-Ni(Ⅱ) Complexes: a Fingerprint Role of the First ECD Band in the Visible Region
ZHANG Hui1, ZENG Li-Li1, WANG Yue-Kui2, CAO Shi1, GUO Dong1, LI Dan1, FANG Xue-Ming1, LIN Li-Rong1
1 Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, P. R. China;
2 Key Laboratory of Chemical Biology and Molecular Engineering of the Ministry of Education, Institute of Molecular Science, Shanxi University, Taiyuan 030006, P. R. China
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A correlation between the electronic circular dichroism (ECD) spectra and the absolute configurations of a serials' chiral salen-Ni(Ⅱ) complexes was investigated. The solid-state structures, absolute configurations, and preferential conformations in solution of quasi-planar chiral [Ni(salen)] complexes were studied using their crystal structures, solid-state and solution ECD spectra in combination with theoretical ECD calculations. Furthermore, two different nomenclatures for the absolute configurations of square-planar [M(salen)] complexes were inspected carefully, and suggestions for proper use of them are discussed. The calculated ECD spectra of [Ni(sal-R,R-chxn)] [sal-R,R-chxn = (R,R)-1,2-cyclohexylene bis(salicylicdeneiminate)] in dichloromethane solution revealed that the first ECD band in the visible region was dominated by the ligandto-metal charge transfer transition (LMCT), which was incorrectly assigned to a d-d transition in the literature. When the absolute configuration of [Ni(sal-R,R-chxn)] was Λ, the first ECD absorption band in the visible region was positive. This ECD fingerprint is universally applicable for assigning the absolute configurations of other square-planar chiral [Ni(salen)] and six-coordinate trans-[Co(salen)L2] complexes with a "closed-shell" electronic structure. This work provides some insight into the coordination stereochemistry and chiroptical properties of chiral [M(salen)] complexes. Additionally, this work is significant for the understanding of chiral recognition and asymmetric catalytic mechanisms.



Keywords: Salen-based Ni(Ⅱ) complex   Electronic circular dichroism   Solid-state chiroptical spectroscopy   Absolute configuration correlation   Fingerprint technique  
Received: 2015-09-09 Accepted: 2015-09-09 Publication Date (Web): 2015-10-30
Corresponding Authors: ZHANG Hui, WANG Yue-Kui, LIN Li-Rong Email: huizhang@xmu.edu.cn;ykwang@sxu.edu.cn;linlr@xmu.edu.cn

Fund: The project was supported by the National Natural Science Foundation of China (21273175, 21273139, 21271150).

Cite this article: ZHANG Hui, ZENG Li-Li, WANG Yue-Kui, CAO Shi, GUO Dong, LI Dan, FANG Xue-Ming, LIN Li-Rong. Correlation between ECD Spectra and the Absolute Configurations of Chiral Salen-Ni(Ⅱ) Complexes: a Fingerprint Role of the First ECD Band in the Visible Region[J]. Acta Phys. -Chim. Sin., 2015,31 (12): 2229-2250.    doi: 10.3866/PKU.WHXB201510301

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