Is C60 buckminsterfullerene aromatic?

文献情報

出版日 2012-08-13

DOI 10.1039/C2CP42146A

インパクトファクター 3.676

著者

Zhongfang Chen, Judy I. Wu, Clémence Corminboeuf, Jonathan Bohmann, Xin Lu, Andreas Hirsch, Paul von Ragué Schleyer

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要旨

C60 does not have “superaromatic” or even aromatic character, but is a spherically π antiaromatic and enormously strained species. This explains its very large and positive heat of formation (610 ± 30 kcal mol−1). The π electron character of C60 was analyzed by dissected nucleus independent chemical shifts (NICS). The results were employed to examine the scope and limitations of Hirsch's 2(N + 1)2 spherical aromaticity rule for several globular cages. C202+ (18 π electrons) and C6010+ (50 π electrons) are spherically π aromatic, but C20 (20 π electrons) and C60 (60 π electrons) are spherically π antiaromatic, due to the high paratropicity of their half-filled π subshells. Limitations for Hirsch's rule, for clusters with more than 50 π electrons, are illustrated by e.g. the π aromaticity of the 66 π electron C606− and the lack of π aromaticity of the 72 π electron C48N12 and C6012−.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Is C60 buckminsterfullerene aromatic?

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