Aromaticity and Ring Currents

Gomes, J.A.N.F.; Mallion, R. B.

doi:10.1021/cr990323h

Cited by 577 publications

(558 citation statements)

References 350 publications

(1,299 reference statements)

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“…It has been debated whether fullerenes such as C 60 are aromatic in the normal sense (see, for example, the review in [43]). It may be that an isomer of C 50 is the only example of a fullerene with the 'spherical aromaticity' [44] that was predicted for systems with 2(N+1) 2  electrons [45].…”

Section: Ring Currentsmentioning

confidence: 99%

From C₅₈to C₆₂and back: Stability, structural similarity, and ring current

Gan

Tian

et al. 2016

J. Comput. Chem.

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An increasing number of observations show that non-classical isomers may play an important role in the formation of fullerenes and their exo-and endo-derivatives. A quantum-mechanical study of all classical isomers of C 58 , C 60 and C 62 , and all non-classical isomers with at most one square or heptagonal face, was carried out. Calculations at the B3LYP/6-31G* level show that the favoured isomers of C 58 , C 60 and C 62 have closely related structures and suggest plausible inter-conversion and growth pathways amongst low-energy isomers. Similarity of the favoured structures is reinforced by comparison of calculated ring currents induced on faces of these polyhedral cages by radial external magnetic fields, implying patterns of magnetic response similar to those of the stable, isolated-pentagon C 60 molecule.

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Section: Ring Currentsmentioning

confidence: 99%

From C₅₈to C₆₂and back: Stability, structural similarity, and ring current

Gan

Tian

et al. 2016

J. Comput. Chem.

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“…The ab initio representation shows that, in the presence of a magnetic field perpendicular to the skeletal plane of carbon atoms, diamagnetic flow takes place in the -electron cloud of benzene, according to the RCM. [15][16][17][18] Diamagnetic vortices are observed over the C-C bonds, and a paramagnetic circulation about the sixfold symmetry axis is found in the vicinity of the molecular plane. 15,19,20 Compact information on the topological structure of the J B vector field is obtained from the Gomes stagnation graph 21,22 recently reported for benzene.…”

Section: ͑4͒mentioning

confidence: 99%

Nonlinear response of the benzene molecule to strong magnetic fields

Pagola

Caputo

Ferraro

et al. 2005

The Journal of Chemical Physics

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The fourth-rank hypermagnetizability tensor of the benzene molecule has been evaluated at the coupled Hartree-Fock level of accuracy within the conventional common-origin approach, adopting gaugeless basis sets of increasing size and flexibility. The degree of convergence of theoretical tensor components has been estimated allowing for two different coordinate systems. It is shown that a strong magnetic field perpendicular to the plane of the molecule causes a distortion of the electron charge density, which tends to concentrate in the region of the C-C bonds. This charge contraction has a dynamical origin, and can be interpreted as a feedback effect in terms of the classical Lorentz force acting on the electron current density.

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“…A review on aromaticity and ring currents was written by Gomes and Mallion. 1 Randi} 2 wrote an extensive review on aromaticity of polycyclic conjugated hydrocarbons.…”

Section: Introductionmentioning

confidence: 99%

Aromaticity of Carbon Nanotubes

Linert

Lukovits

2007

J. Chem. Inf. Model.

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Carbon nanotubes (CNTs) are aromatic, peri-condensed benzenoids, composed of sp 2 carbon atoms; the carbons are arranged in a graphite-like, hexagonal pattern. The aromatic character of armchair and zigzag nanotubes was compared with the corresponding rectangular graphite sheets, from which CNTs may be derived. The number of Kekulé structures in (2,2) m and (4,0) m CNTs and in planar rectangular graphite sheets of equivalent size, where m denotes the number of strips making up the CNTs (1 ≤ m ≤ 5), was determined. The aromatic character of the structures was estimated by using the Swinborne-Sheldrake equation. It was found that (2,2) CNTs are more aromatic than their planar counterparts and (4,0) CNTs. (4,0) CNTs are less aromatic compared to the corresponding planar structures. Hence it is more difficult to saturate (and functionalize) armchair CNTs than the corresponding planar graphite structures and zigzag CNTs.Keywords conjugated systems benzenoids functionalization Kekulé count CROATICA CHEMICA ACTA CCACAA 80 (2) 233¿237 (2007)

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Aromaticity and Ring Currents

Cited by 577 publications

References 350 publications

From C₅₈to C₆₂and back: Stability, structural similarity, and ring current

From C₅₈to C₆₂and back: Stability, structural similarity, and ring current

Nonlinear response of the benzene molecule to strong magnetic fields

Aromaticity of Carbon Nanotubes

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Aromaticity and Ring Currents

Cited by 577 publications

References 350 publications

From C58to C62and back: Stability, structural similarity, and ring current

From C58to C62and back: Stability, structural similarity, and ring current

Nonlinear response of the benzene molecule to strong magnetic fields

Aromaticity of Carbon Nanotubes

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Product

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From C₅₈to C₆₂and back: Stability, structural similarity, and ring current

From C₅₈to C₆₂and back: Stability, structural similarity, and ring current