Fullerene isomers of C60. Kekulé counts versus stability

Austin, Sarah J.; Fowler, Patrick W.; Hansen, Pierre; Monolopoulos, D.E.; Zheng, Maolin

doi:10.1016/0009-2614(94)00965-1

Cited by 57 publications

(32 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Ye and Zhang [76] have rigorously proved that exactly 18 fullerenes with 60 atoms (including the icosahedral 60 C ) achieve the maximum Clar number 8. A comparison shows that none of these 18 fullerenes belongs to the collection of the 20 fullerene isomers with Kekulé counts surpassing 12500 in [71]. That is, the Clar numbers of these 20 fullerene isomers are all less than 8.…”

Section: Stability Indicatorsmentioning

confidence: 95%

“…For benzenoid hydrocarbons, both the Clar number and Kekulé count can measure their stabilities. However, Austin et al [71] constructed 20 distinct fullerene isomers of 60 C whose Kekulé counts surpass the Kekulé count (12500) of icosahedral 60 C . So, the maximality of Kekulé counts of fullerene isomers may not correspond to the highest stability.…”

Section: Stability Indicatorsmentioning

confidence: 99%

See 1 more Smart Citation

Advances of Clar's Aromatic Sextet Theory and Randic´'s Conjugated Circuit Model

Zhang¹

2011

TOOCJ

View full text Add to dashboard Cite

Clar's aromatic sextet theory provides a good means to describe the aromaticity of benzenoid hydrocarbons, which was mainly based on experimental observations. Clar defined sextet pattern and Clar number of benzenoid hydrocarbons, and he observed that for isomeric benzenoid hydrocarbons, when Clar number increases the absorption bands shift to shorter wavelength, and the stability of these isomers also increases. Motivated by Clar's aromatic sextet theory, three types of polynomials (sextet polynomial, Clar polynomial, and Clar covering polynomial) were defined, and Randic´'s conjugated circuit model was also established. In this survey we attempt to review some advances on Clar's aromatic sextet theory and Randic´'s conjugated circuit model in the past two decades. New applications of these polynomials to fullerenes, and calculation methods of linear independent and minimal conjugated circuit polynomials of benzenoid hydrocarbons are also presented.

show abstract

Section: Stability Indicatorsmentioning

confidence: 95%

Section: Stability Indicatorsmentioning

confidence: 99%

Advances of Clar's Aromatic Sextet Theory and Randic´'s Conjugated Circuit Model

Zhang¹

2011

TOOCJ

View full text Add to dashboard Cite

show abstract

“…[22], [25], [28] [29], [37], [39], [3]). Most of the procedures applied so far use a bottom-up strategy: starting from a small subconfiguration, fullerene structures are generated by enlarging this subcdnfiguration stepwise in all conceivable ways ( or in some particular ways assumed to be sufficient), e.g.…”

Section: Fullerene Structure Enumerationmentioning

confidence: 99%

“…by using one or the other variant of the so-called spiral algorithm (cf. [28], [39], [3]). These methods often meet prohibitive time constraints.…”

Section: Fullerene Structure Enumerationmentioning

confidence: 99%

Two applications of the divide&conquer principle in the molecular sciences

Brinkmann

Dress

Perrey

et al. 1997

Mathematical Programming

View full text Add to dashboard Cite

“…GT methods are particularly useful for streamlining HMO calculations for large -networks [12][13][14][15][16]. Such methods are being developed [17,18] and used in the analysis of fullerene structures [19][20][21] and polynuclear aromatic hydrocarbons [14]. The perturbation method introduced by Coulson and LonguetHiggins [22] in the context of the HMO formalism is a powerful and conceptually rich tool for understanding the observed sequences in many spectroscopic and reaction mechanistic studies.…”

Section: Introductionmentioning

confidence: 99%

Graph-theoretical parameters for π-MO calculation of a series of aromatic amines in the light of DFT theory: comparison with experimental CT transition energies

Tiwary¹,

Deb

Mukherjee

2010

Molecular Physics

View full text Add to dashboard Cite

Expressions for the energies of the highest occupied -molecular orbitals of a series of aromatic amines have been derived in terms of the vertex weight h N (for amine nitrogen) and edge weight k C-N (for the C-N bond) by representing the amine molecule in terms of vertex-and edge-weighted graphs. Graph-theoretical methods have been used to evaluate the quantities involved in such expressions. The HOMO energies of the amines calculated by density functional theory using the 6-31þþG** basis set have been correlated with these expressions to estimate the perturbational parameter h N and the Coulomb integral . The acceptability of the estimated values of and h N has been tested by their ability to explain the experimentally observed trends in the CT transition energies of a series of charge-transfer complexes of amines with tetracyanoethylene. An important structural feature, namely rotation of the -NH 2 group about the C-N bond due to steric repulsion with the nearest H-atom in the case of 1-amino compounds, has been observed by such a correlation. The result agrees well with the DFT-optimized geometries of the structures.

show abstract

Fullerene isomers of C60. Kekulé counts versus stability

Cited by 57 publications

References 31 publications

Advances of Clar's Aromatic Sextet Theory and Randic´'s Conjugated Circuit Model

Advances of Clar's Aromatic Sextet Theory and Randic´'s Conjugated Circuit Model

Two applications of the divide&conquer principle in the molecular sciences

Graph-theoretical parameters for π-MO calculation of a series of aromatic amines in the light of DFT theory: comparison with experimental CT transition energies

Contact Info

Product

Resources

About