Spherical Aromaticity:  Recent Work on Fullerenes, Polyhedral Boranes, and Related Structures

Chen, Zhongfang; King, R. Bruce

doi:10.1021/cr0300892

Cited by 459 publications

(228 citation statements)

References 283 publications

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“…Thus, after coordination the ring expands, loses its planarity (the hydrogen atoms of the benzene ring slightly bent towards the Cr(CO) 3 fragment [102]), and shows an increased difference between alternated short and long C-C bonds [103]. These changes can be rationalized taking into account the nature of the bond between the arene and the metal in (η 6 -arene)tricarbonylchromium complexes [104]. The dominant bonding mechanism corresponds to the interaction of the degenerate 2e LUMO and 2a 1 LUMO+1 orbitals of the Cr(CO) 3 moiety with the highest occupied π-orbitals of the arene with the appropriated symmetry [105].…”

Section: B) C) A)mentioning

confidence: 99%

“…NICS profiles have also been used to study the change of aromaticity experienced by trigonal alkaline earth metal clusters coordinated to alkaline atoms [52] as well as the effect of Cr(CO) 6 coordination in benzene [97]. In addition, Tsipis has recently analyzed NICS zz profiles in several organic and inorganic compounds cages [115] as well as in lanthanide three-membered rings [116].…”

Section: IIImentioning

confidence: 99%

“…The proliferation of new aromatic compounds compelled to reconsider the traditional definition based on the Hückel's (4n + 2)π electrons rule. Thus, species considered as Möbius aromatic [3,4] disobeyed the (4n + 2)π electrons rule while spherical aromatic compounds such as certain fullerenes added a third dimension to aromaticity [5,6]. Both descriptions broke down the well-established relation between aromaticity and planarity.…”

Section: Introductionmentioning

confidence: 98%

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A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity

et al. 2010

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Abstract:The lack of reference aromatic systems in the realm of inorganic aromatic compounds makes the evaluation of aromaticity in all-metal and semimetal clusters a difficult task. To date, calculation of nucleus-independent chemical shifts (NICS) has been the most widely used method to discuss aromaticity in these systems. In the first part of this work, we briefly review our previous studies, showing some pitfalls of the NICS indicator of aromaticity in organic molecules. Then, we refer to our study on the performance of some aromaticity indices in a series of 15 aromaticity tests, which can be used to analyze the advantages and drawbacks of aromaticity descriptors. It is shown that indices based on the study of electron delocalization are the most accurate among those analyzed in the series of proposed tests, while NICS(1) zz and NICS(0) πzz present the best behavior among NICS indices. In the second part, we discuss the use of NICS and electronic multicenter indices (MCI) in inorganic clusters. In particular, we evaluate the aromaticity of two series of all-metal and semimetal clusters with predictable aromaticity trends by means of NICS and MCI. Results show that the expected trends are generally better reproduced by MCI than NICS. It is concluded that NICS(0) π and NICS(0) πzz are the kind of NICS that perform the best among the different NICS indices analyzed for the studied series of inorganic compounds.

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Section: B) C) A)mentioning

confidence: 99%

Section: IIImentioning

confidence: 99%

Section: Introductionmentioning

confidence: 98%

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A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity

et al. 2010

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“…In addition to the long-established criteria for aromaticity of continuous conjugationstabilising resonance-energy, and a tendency towards bond-length equalisation in planar molecules -threedimensional aromaticity has also been established. 23,24 In the present paper, however, we shall consider only benzenoids that are planar -or almost planar 25,26 -in the geometrical sense, being formed from hexagonal rings that share carbon-carbon bonds; the molecular graphs that represent these structures are also planar in the graph-theoretical sense.…”

Section: Introductionmentioning

confidence: 99%

Correlations between Topological Ring-Currents, π-Electron Partitions, and Six-Centre Delocalisation Indices in Benzenoid Hydrocarbons

Balaban¹,

Mallion²

2012

Croat. Chem. Acta

119

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Abstract. Comparison is made between three different indices that characterise the individual rings of a wide range of condensed benzenoid hydrocarbons. Two of these ("π-electron partitions" and the six-centre delocalisation-indices that have been called "Δ 6 -values") have been introduced only recently as potential indicators of what might be called "local aromaticity", whilst the third ("topological π-electron ringcurrents") was suggested as a possible discriminator in this regard nearly fifty years ago. Whilst linear correlations between ring currents and π-electron partitions within certain restricted classes of ring types are good (with correlation coefficients of up to 0.998), agreement between the two indices over all classes of ring types is poor. Predictions arising from a consideration of π-electron partitions and Δ 6 -values seem, on the other hand, to be in somewhat better accord. It is therefore concluded that, despite its superficially intuitive appeal, the ring-current index is out of step both with π-electron partitions and Δ 6 -values as a general indicator of so-called "local aromaticity". (doi: 10.5562/cca1846)

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“…5 Clusters with both closed electronic shell and the icosahedral symmetry have been coined as the "double magic" clusters. 6,7 Known examples of double magic metal clusters are the icosahedral cluster I h -Al 13 − ͑Ref. 8-13͒ and the core-shell clusters I h -W@Au 12 and I h -Mo@Au 12 .…”

Section: Introductionmentioning

confidence: 99%

Medium-sized double magic metal clusters: Al@Cu54− and Al@Ag54−

Gao¹,

Shao²,

Zeng³

2008

The Journal of Chemical Physics

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Spherical Aromaticity: Recent Work on Fullerenes, Polyhedral Boranes, and Related Structures

Cited by 459 publications

References 283 publications

A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity

A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity

Correlations between Topological Ring-Currents, π-Electron Partitions, and Six-Centre Delocalisation Indices in Benzenoid Hydrocarbons

Medium-sized double magic metal clusters: Al@Cu54− and Al@Ag54−

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