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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Spectroscopy, NMR and DFT studies on molecular recognition of crown ether bridged chiral heterotrinuclear salen Zn(II) complex
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Spectroscopy, NMR and DFT studies on molecular recognition of crown ether bridged chiral heterotrinuclear salen Zn(II) complex

机译：冠醚桥联手性异核salen Zn（II）配合物的分子识别的光谱学，NMR和DFT研究

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摘要

A barium-containing crown ether bridged chiral heterotrinuclear salen Zn(II) complex BaZn2L(ClO4)(2), where L is a folded dinuclear chiral (R,R)-salen ligand, has been synthesized and characterized by elemental analysis, H-1 NMR, UV-vis, IR, circular dichroism (CD) spectra, and mass spectra. As a folded dinuclear chiral host, its recognition with achiral guests (imidazole derivatives), rigid bidentate guest (1,4diazobicyclo[2,2,2] octane, DABCO) and chiral guests (amino acid methyl esters) was investigated by means of UV-vis spectrophotometric titration, CD spectra. The association constants Of D-amino acid methyl esters are found to be higher than those of their L-enantiomer. The sandwich-type binding of BaZn2L(ClO4)(2)-DABCO supramolecular assembly was specially studied via H-1 NMR titration and H-1 ROESY. To understand the recognition on molecular level, density functional theory (DFT) calculations on B3LYP/LanL2DZ were performed on the minimal energy conformations of host, guests, and host-guest complexes. The minimal energy conformations were obtained by molecular mechanics (MM), optimization and molecular dynamics (MD) simulation. The results of single point energy, HOMO energy, and charges transfer were analyzed. The results of theoretical calculations are in good agreement with the experimental data. (c) 2005 Elsevier B.V. All rights reserved.
机译：合成了含钡的冠醚桥联手性异核萨伦Zn（II）配合物BaZn2L（ClO4）（2），其中L是折叠的双核手性（R，R）-salen配体，并通过元素分析进行​​了表征，H- 1 NMR，UV-vis，IR，圆二色性（CD）光谱和质谱。作为折叠的双核手性宿主，通过紫外光谱研究了其与非手性客体（咪唑衍生物），刚性双齿客体（1,4二重氮双环[2,2,2]辛烷，DABCO）和手性客体（氨基酸甲酯）的识别能力。可见分光光度滴定，CD光谱。发现D-氨基酸甲酯的缔合常数高于其L-对映异构体的缔合常数。通过H-1 NMR滴定和H-1 ROESY对BaZn2L（ClO4）（2）-DABCO超分子组装体的三明治型结合进行了研究。为了了解分子水平上的识别，对B3LYP / LanL2DZ的密度泛函理论（DFT）计算是基于宿主，客体和宿主-客体复合物的最小能量构象进行的。通过分子力学（MM），优化和分子动力学（MD）模拟获得了最小的能量构象。分析了单点能量，HOMO能量和电荷转移的结果。理论计算结果与实验数据吻合良好。 （c）2005 Elsevier B.V.保留所有权利。

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