Local and global aromaticity under rotation: analysis of two- and three-dimensional representative carbon nanostructures

Muñoz-Castro, Álvaro; Lingas, Rafael; Charistos, Nickolas D.

doi:10.1039/d3cp00569k

Cited by 2 publications

(1 citation statement)

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“…This induces a secondary magnetic field that shields the internal field within the ring while simultaneously deshielding the external field, thus forming a long-range shielding cone. This concept has found application in discerning the aromatic behavior of various macrocycle molecules, including Fullerenes, 39 cycloparaphenylenes, 40 and 8-Cycloparaphenylene. 41 By evaluating magnetic properties via NICS ZZ , we compared the behavior of the shielding/deshielding cones at the ring center and above the ring for both C 16 and C 18 molecules, placing them on the XY Cartesian plane with the external field aligned along the Z -axis.…”

Section: Resultsmentioning

confidence: 99%

Theoretical insight into the doubly antiaromatic carbon allotrope cyclo[16]carbon

Li,

Parida,

Mukamel

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

Theoretical insight into the doubly antiaromatic carbon allotrope cyclo[16]carbon

Li,

Parida,

Mukamel

et al. 2024

Phys. Chem. Chem. Phys.

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Borospherene in the Nanohoop: Complexation and Aromaticity of Neutral and Dioxidized Cycloparaphenylene Supramolecules with B40 and C60 Fullerenes

Lingas,

Charistos,

Muñoz‐Castro

2024

Chemistry A European J

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Supramolecular complexes of carbon nanohoops with fullerenes play a key role for the design of novel nanomaterials with technological applications. Herein we investigate with density functional theory (DFT) methods the capability of neutral and dioxidized cycloparaphenylenes (CPPs) to encapsulate all‐boron fullerene B40. Our results show that [9]CPP and [10]CPP are feasible host candidates to encapsulate B40 displaying comparable complexation energies with the all‐carbon analog [10]CPP[[EQUATION]]C60. Upon dioxidation the host‐guest interactions are not affected, whereas the positive charge is delocalized on the CPPs leading to global aromatic character of the hosts. Consequently, the dicationic complexes [n]CPP2+[[EQUATION]]B40 and [10]CPP2+[[EQUATION]]C60 display augmented global shielding cones that strongly shield the guests, as manifested by large upfield shifts in 11B‐NMR and 13C‐NMR signals. Hence, CPP complexes with carbon fullerenes can be extended borospherene B40 host‐guest complexes, as well as to doubly oxidized species stabilized by global host aromaticity, expanding our understanding of carbon nanohoop complexes to boron‐based fullerenes.

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Local and global aromaticity under rotation: analysis of two- and three-dimensional representative carbon nanostructures

Abstract: Nanoscaled 2D and 3D carbon structures with closed curved π-surfaces are of relevance in the development of desirable building units for material science. Such species are able to sustain local...

Cited by 2 publications

References 88 publications

Theoretical insight into the doubly antiaromatic carbon allotrope cyclo[16]carbon

Theoretical insight into the doubly antiaromatic carbon allotrope cyclo[16]carbon

Borospherene in the Nanohoop: Complexation and Aromaticity of Neutral and Dioxidized Cycloparaphenylene Supramolecules with B40 and C60 Fullerenes

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