Theoretical Prediction on a Novel Reduction-Responsive Nanoring Having a Disulfide Group for Facile Encapsulation and Release of Fullerenes C60 and C70,ACS Omega

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Theoretical Prediction on a Novel Reduction-Responsive Nanoring Having a Disulfide Group for Facile Encapsulation and Release of Fullerenes C60 and C70
ACS Omega ( IF 3.7 ) Pub Date : 2020-09-25 , DOI: 10.1021/acsomega.0c03788
Yan-Zhi Liu _{1,

2} , Jian-Bin Zhang ₁ , Kun Yuan _{1,

2}

Affiliation

In this work, a novel reduction-responsive disulfide bond-containing cycloparaphenylene nanoring molecule (DSCPP) with a pyriform shape has been designed. In addition, the interactions between the designed nanoring (host) and fullerenes C₆₀ and C₇₀ (guests) were investigated theoretically at the M06-2X/6-31G(d,p) and M06-L/MIDI! levels of theory. By analyzing geometric characteristics and host–guest binding energies, it is revealed that the designed DSCPP is an ideal host molecule of guests C₆₀ and C₇₀. DSCPP presents excellent elastic deformation during the encapsulation of C₆₀ and C₇₀. The high binding energies suggest that both DSCPP⊃C₆₀ and DSCPP⊃C₇₀ (∼92 and 118 kJ·mol^–1 at the M06-2X/6-31G(d,p) level of theory) are stable host–guest complexes, and the guest C₇₀ is more strongly encapsulated than C₆₀ in the gas phase. The thermodynamic information indicates that the formation of the two host–guest complexes is thermodynamically spontaneous. In addition, the frontier molecular orbital (FMO) features and intermolecular weak interaction region between DSCPP and fullerenes gusts are discussed to further understand the structures and properties of the DSCPP⊃fullerene systems. Finally, the ring-opening mechanism of the DSCPP under reduction conditions is investigated.

中文翻译：

具有二硫化物基团的新型还原响应纳米环用于富勒烯C ₆₀和C _70的容易封装和释放的理论预测

在这项工作中，设计了一种新型的具有吡咯状的还原反应的含二硫键的还原反应性环对亚苯基纳米环分子（DSCPP）。另外，理论上在M06-2X / 6-31G（d，p）和M06-L / MIDI上研究了所设计的纳米环（主体）与富勒烯C ₆₀和C ₇₀（来宾）之间的相互作用！理论水平。通过分析几何特征和主客体结合能，发现设计的DSCPP是客体C ₆₀和C ₇₀的理想主体分子。DSCPP在封装C ₆₀和C _70时表现出出色的弹性变形。高结合能表明，这两个DSCPP⊃C ₆₀和DSCPP⊃C₇₀（理论上为M06-2X / 6-31G（d，p）的水平约为92和118 kJ·mol ^–1）是稳定的主体-客体配合物，并且客体C ₇₀比C ₆₀在C中的封装更牢固。气相。热力学信息表明，两种主客复合物的形成是热力学自发的。此外，还讨论了DSCPP和富勒烯阵风之间的前沿分子轨道（FMO）特征和分子间弱相互作用区，以进一步了解DSCPP⊃富勒烯体系的结构和性质。最后，研究了DSCPP在还原条件下的开环机理。

更新日期：2020-10-06

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