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首页> 外文期刊>Physical chemistry chemical physics: PCCP >A novel photo-responsive azobenzene-containing nanoring host for fullerene-guest facile encapsulation and release
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A novel photo-responsive azobenzene-containing nanoring host for fullerene-guest facile encapsulation and release

机译：一种新型的光响应性含偶氮苯的纳米环主体，用于富勒烯-客体的轻松包封和释放

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摘要

Azobenzenes in particular have been proved to have a robust photo-response, in which their configuration can transform between the trans- and cis-form upon UV-visible irradiation. Accordingly, azobenzene-containing molecules are frequently applied in the design of the guests, involving so-called host-guest chemistry. In this paper, a novel photo-responsive nanoring host molecule ([4]AB) has been designed by introducing four azobenzene groups onto the ring, and interactions between the designed nanoring host and fullerenes C_(60) and C_(70) guests were investigated at both the M06-L/MIDI! as well as M06-2X/6-31G(d) level of theory. By analyzing the geometric characteristics and host-guest binding energies, it is revealed that the designed [4]AB with diameter ca. 13.4 A is an ideat host molecule for the encapsulation of guests C_(60) and C_(70) fullerene. Meanwhile, inferred from UV-vis-NIR spectroscopy, the guest C_(60) and C_(70) could be facilely released from the cavity of the [4]AB via configuration transformation between trans- and c/s-form of the host under 474 and 506 nm photo-irradiation, respectively. Frontier orbital features, weak interaction regions, infrared spectroscopy and ~1H NMR spectra have also been theoretically simulated. The present work would provide a new strategy for facile reversible encapsulation and release of fullerene guest by a novel nanoring host.
机译：特别是偶氮苯已被证明具有强大的光响应，在紫外线可见辐射下，它们的构型可以在反式和顺式之间转换。因此，含偶氮苯的分子经常用于客体的设计中，涉及所谓的客体-客体化学。在本文中，通过在环上引入四个偶氮苯基，设计了一种新型的光响应性纳米环主体分子（[4] AB），并且设计的纳米环主体与富勒烯C_（60）和C_（70）客体之间的相互作用为在M06-L / MIDI上进行了调查！以及M06-2X / 6-31G（d）的理论水平。通过分析几何特性和主客体结合能，可以看出设计的[4] AB的直径约为3。 13.4 A是用于包裹客体C_（60）和C_（70）富勒烯的思想主体分子。同时，从紫外-可见-近红外光谱法推断，客体C_（60）和C_（70）可以通过宿主的反式和c / s形式之间的构型转化从[4] AB的腔中轻松释放。分别在474和506 nm的光照射下。理论上还模拟了边界轨道特征，弱相互作用区，红外光谱和〜1H NMR光谱。目前的工作将提供一种新的策略，用于新型纳米环主体的可逆可逆封装和富勒烯客体的释放。

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