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DFT study the interaction of β‐cyclodextrin with benzyl azide and phenyl acetylene in synthesis of 1,2,3‐triazoles 下载免费PDF全文
The phenyl acetylene and benzyl azide cycloaddition reaction in water in the presence of β‐cyclodextrin (β‐CD) as a phase transfer catalyst (PTC) can get a better yield in a shorter time. The interaction between β‐CD and phenyl acetylene or benzyl azide plays an important role in this reaction. This paper studies the complexes of β‐CD with phenyl acetylene and benzyl azide using density functional theory (DFT) method. In order to find out the orientations of guests in the cavity of β‐CD, binding energy and deformation energy are investigated, and the calculated results are confirmed by 1H nuclear magnetic resonance (1HNMR). The data from single point energy indicate that the inclusion complexes can improve the solubilities of phenyl acetylene and benzyl azide in water. The 13C and 15N spectra show that the most obvious variation concentrates on C6 and C8 of phenyl acetylene and N15 of benzyl azide in complexes. Mulliken charge and frontier orbital are employed for revealing the charge distribution. The effect of β‐CD is discussed in terms of the calculated parameters. Copyright © 2014 John Wiley & Sons, Ltd. 相似文献
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Aiping Xi Zhongxin Xu Fengli Liu Yanli Xu Lijun Yu Jie Liu 《Russian Journal of Physical Chemistry B, Focus on Physics》2015,9(6):946-951
The aim of this present work is to investigate the interaction between doxorubicin and bovine serum albumin (BSA) in simulated physiological conditions by spectroscopic methods to reveal potential toxic effects of the drug. The results reflected that doxorubicin made the fluorescence quenching of BSA through a static quenching procedure. The binding constants at 293, 298, and 303 K were obtained as 2.53 × 105, 8.13 × 104, and 3.59 × 104 M–1, respectively. There may be one binding site of doxorubicin on BSA. The thermodynamic parameters indicated that the interaction between doxorubicin and BSA was driven mainly by hydrogen bonding and electrostatic forces. Synchronous fluorescence spectra and circular dichroism (CD) results showed doxorubicin binding slightly changed the conformation of BSA with secondary structural content changes. Förster resonance energy transfer (FRET) study revealed high possibility of energy transfer with doxorubicin-Trp-212 distance of 3.48 nm. The results of the present study may provide valuable information for studying the distribution, toxicological and pharmacological mechanisms of doxorubicin in vivo. 相似文献
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Weidong Liu 《固体与材料科学评论》2015,40(3):137-163
Metallic glass (MG) is amorphous and has some outstanding properties such as ultrahigh strength, superior elasticity, and excellent thermo-plasticity. However, as MG is relatively new to the metal family, the relationship between its physical properties and amorphous structure is still unclear. This article aims to provide an insightful discussion through a comprehensive review about the investigations in the past few decades on the scientific mechanisms of this class of material. The discussion of the paper will include the following key aspects: (1) the formation mechanism of an amorphous structure through glass transition, (2) the structural characterization and models, (3) the micromechanics of plastic event and shear band, and (4) the correlation between the amorphous structure and its mechanical properties. 相似文献
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