Erbium metallofullerenes exhibit near-infrared photoluminescence from the Er3+ ion, which has potential application in telecommunication, optical devices and bioscience. In this manuscript, we construct a supramolecular complex of metallofullerene Er3N@C80...

A detailed study of noncovalent interactions between carbon nanorings, namely, [12]cycloparaphenylene ([12]CPP) and perfluoro[12]cycloparaphenylene (PF[12]CPP), and fullerenes using density functional theory.

Herein, we report a halogen-bonding-based electron donor−acceptor (EDA) complex-promoted photoreaction for the synthesis of C2-malonylated indoles. The protocol provides access to a broad range of functionalized indoles in good yields through the coupling reaction of indoles with diethyl bromomalonate under visible-light irradiation without the need for any transition-metal catalyst or photocatalyst.

The activated carbon felt with uniform loading of CoSb nanomaterials is obtained by microwave radiation. Impressively, electrochemical tests show that the capacitance value of CoSb at 1 A g[Formula: see text] is 1311.0 F g[Formula: see text], and after 20,000 cycles, the capacitance retention rate is 81.5%. The assembled asymmetric flexible capacitor has a voltage window of 1.8 V. The energy density and power density of the device are 24.3 W h Kg[Formula: see text] and 921.0 W kg[Formula: see text], respectively. The electrochemical performance of the device is not affected under bending conditions.

A new supramolecular complex with a dimeric structure (2Y3N@C80⊂OPP) constructed by metallofullerene Y3N@I h-C80 and figure-of-eight molecular nanoring of oligoparaphenylene (OPP) was investigated using dispersion-corrected density functional theory (DFT-D3). The interactions between the Y3N@I h-C80 guest and the OPP host were studied theoretically at the B3LYP-D3/6-31G­(d)∼SDD level. By analyzing geometric characteristics and host–guest binding energies, it is revealed that the OPP is an ideal host molecule for the Y3N@I h-C80 guest. Typically, the OPP can well induce the orientation of the endohedral Y3N cluster on the plane of nanoring. Meanwhile, the configuration of the dimeric structure demonstrates that OPP presents excellent elastic adaptability and shape flexibility during the encapsulation of Y3N@I h-C80. Highly accurate binding energy suggests that 2Y3N@C80⊂OPP (∼−443.82 kJ mol–1 at the ωB97M-V/def2-QZVPP level of theory) is an extremely stable host–guest complex. Thermodynamic information indicates that the formation of the 2Y3N@C80⊂OPP dimer is thermodynamically spontaneous. Furthermore, electronic property analysis reveals that this dimeric structure has a strong electron-attracting ability. Energy decomposition and real-space function analyses of host–guest interactions reveal the characteristics and nature of the noncovalent interactions in the supramolecules. These results provide theoretical support for the design of new host–guest systems based on metallofullerene and nanoring.