Nitrogen-embedded buckybowl and its assembly with C60

Supramolecular assemblies of a nitrogen-embedded buckybowl dimer with C60† †Electronic supplementary information (ESI) available. CCDC 1579079 and 1579080. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc04453d

Tailoring buckybowls for fullerene recognition. A dispersion-corrected DFT study.

A series of buckybowls with different sizes and structures have been tested as potential receptors of fullerenes C60, C70 and C40. Among these bowls are corannulene (C20H10), sumanene (C21H12), pinakene (C28H14), hemifullerene (C30H12), circumtrindene (C36H12), pentaindenocorannulene (C50H20) and bowl-shaped hexabenzocoronene derivatives. An exhaustive study, taking into account different orien...

Fullerene recognition with molecular tweezers made up of efficient buckybowls: a dispersion-corrected DFT study.

In 2007, Sygula and co-workers introduced a novel type of molecular tweezers with buckybowl pincers that have attracted the substantial interest of researchers due to their ideal architecture for recognizing fullerenes by concave-convex π∙∙∙π interactions (A. Sygula et al., J. Am. Chem. Soc., 2007, 129, 3842). Although in recent years some modifications have been performed on these original mol...

Reactivity and Selectivity of Bowl-Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C60.

The Diels-Alder reactivity of different bowl-shaped polycyclic aromatic hydrocarbons (namely, corannulene, cyclopentacorannulene, diindenochrysene, hemifullerene, and circumtrindene) has been explored computationally within the DFT framework. To this end, both the increase in reactivity with the size of the buckybowl and complete [6,6]-regioselectivity in the process have been analyzed in detai...

Computational Study of Chemical Properties of Xylometazoline and the Connected form to Fullerene (C60) as a Medicine Nano Carrier

In this research at the first, xylometazoline hydrochloride drug (XY) and its fullerene connected form (FXY) were optimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level, in the gas phase and the liquid phase. These calculations can be performed at different accuracy levels depending on the aim of the theoretical study....