Catalytically Active Cu(II)-Pybox Complexes: Insights by EPR Spectroscopy and DFT Computations

V. Umamaheswari; Pawel Cias; Andreas P?ppl; Georg Gescheidt

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Catalytically Active Cu(II)-Pybox Complexes: Insights by EPR Spectroscopy and DFT Computations

机译：催化活性Cu（II）-Pybox配合物：EPR光谱和DFT计算的见解

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This paper addresses the geometry of the catalytic Cu(II) complexes formed in the course of stereoselective Diels-Alder reaction. The parent catalyst is [Cu(II)-isopropyl-pybox](OTf)2. Ethyl glyoxylate serves as dienophile and it reacts with 1,3-cyclohexadiene. The reaction is followed by CW EPR, HYSCORE, and (pulsed) ENDOR spectroscopy and the experimental results are supported by DFT computations. It is shown that during the catalytic process, the Cu(II) complex is pentacoordinated and one of the triflate counterions is coordinated to the Cu(II) center in axial position.

机译：本文探讨了在立体选择性Diels-Alder反应过程中形成的催化Cu（II）配合物的几何形状。母体催化剂是[Cu（II）-异丙基-pybox]（OTf）2。乙醛酸乙酯起亲二烯体的作用，并与1,3-环己二烯反应。反应进行后是CW EPR，HYSCORE和（脉冲）ENDOR光谱，实验结果得到DFT计算的支持。结果表明，在催化过程中，Cu（II）络合物是五配位的，而三氟甲磺酸盐抗衡离子之一在轴向位置上与Cu（II）中心配位。

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来源
《Applied Magnetic Resonance》 |2014年第7期|共13页
作者
V. Umamaheswari; Pawel Cias; Andreas P?ppl; Georg Gescheidt;
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正文语种 eng
中图分类磁性弛豫及共振现象;
关键词
Catalytically; catalytic Cu(II); course;

机译：催化;催化铜（II）;过程;

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1. Catalytically Active Cu(II)-Pybox Complexes: Insights by EPR Spectroscopy and DFT Computations [J] . V. Umamaheswari, Pawel Cias, Andreas P?ppl, Applied Magnetic Resonance . 2014,第7期

机译：催化活性Cu（II）-Pybox配合物：EPR光谱和DFT计算的见解
2. Doubly phenoxo-bridged M-Na (M = Cu(II), Ni(II)) complexes of tetradentate Schiff base: Structure, photoluminescence, EPR, electrochemical studies and DFT computation [J] . Kuheli Das, Amitabha Datta, Suman Roy, Polyhedron: The International Journal for Inorganic and Organometallic Chemistry . 2014,第Null期

机译：四齿席夫碱的双苯氧桥M-Na（M = Cu（II），Ni（II））络合物：结构，光致发光，EPR，电化学研究和DFT计算
3. Characterization of the phenoxyl radical in model complexes for the Cu-B site of cytochrome c oxidase: Steady-state and transient absorption measurements, UV resonance Raman spectroscopy, EPR spectroscopy, and DFT calculations for M-BIAIP [J] . Nagano Y, Liu JG, Naruta Y, Journal of the American Chemical Society . 2006,第45期

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4. EPR spectroscopy and DFT calculations of the g tensors of {VO}~1/ZSM-5,{CuNO}~(II)/ZSM-5 and {NaNO}~1/ZSM-5 intrazeolitic complexes [C] . P.Pietrzyk, Z.Sojka the International Zeolite Symposium . 2005

机译：EPR光谱和DFT计算的{VO}〜1 / ZSM-5，{CUNO}〜（II）/ ZSM-5和{NANO}〜1 / ZSM-5蛋白晶络合物
5. DFT calculations of EPR parameters for copper(II) bioinorganic and inorganic complexes [D] . Ames, William Malcolm 2009

机译：铜（II）生物无机和无机配合物EPR参数的DFT计算
6. L-edge X-ray Absorption Spectroscopy and DFT Calculations on Cu2O2 Species: Direct Electrophilic Aromatic Attack by Side-on Peroxo Bridged Dicopper(II) Complexes [O] . Munzarin F. Qayyum, Ritimukta Sarangi, Kiyoshi Fujisawa, -1

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7. Doubly phenoxo-bridged M-Na (M = Cu(II), Ni(II)) complexes of tetradentate Schiff base: Structure, photoluminescence, EPR, electrochemical studies and DFT computation [O] . Das Kuheli, Datta Amitabha, Roy Suman, 2014

机译：四齿席夫碱的双重苯氧桥M-Na（M = Cu（II），Ni（II））配合物：结构，光致发光，EPR，电化学研究和DFT计算

Catalytically Active Cu(II)-Pybox Complexes: Insights by EPR Spectroscopy and DFT Computations

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