Is C60 buckminsterfullerene aromatic?
Literature Information
Zhongfang Chen, Judy I. Wu, Clémence Corminboeuf, Jonathan Bohmann, Xin Lu, Andreas Hirsch, Paul von Ragué Schleyer
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−.
Related Literature
Troponin structure: its modulation by Ca2+ and phosphorylation studied by molecular dynamics simulations
Juan Eiros Zamora, Maria Papadaki, Andrew E. Messer, Steven B. Marston, Ian R. Gould
DOI: 10.1039/C6CP02610A
Structural, optical and photoelectrochemical characterizations of monoclinic Ta3N5 thin films
Sherdil Khan, Maximiliano J. M. Zapata, Marcelo B. Pereira, Renato V. Gonçalves, Lukas Strizik, Jairton Dupont, Marcos J. L. Santos, Sérgio R. Teixeira
DOI: 10.1039/C5CP03645C
Anomalous effective polarity of an air/liquid-mixture interface: a heterodyne-detected electronic and vibrational sum frequency generation study
Sudip Kumar Mondal, Ken-ichi Inoue, Shoichi Yamaguchi
DOI: 10.1039/C5CP04264J
A novel crystalline SiCO compound
Miriam Marqués, Angel Morales-García, José Manuel Menéndez, Valentín G. Baonza, José Manuel Recio
DOI: 10.1039/C5CP03673A
Phosphoryl transfer reaction catalyzed by membrane diacylglycerol kinase: a theoretical mechanism study
Yafei Jiang, Hongwei Tan, Jimin Zheng, Xichen Li, Guangju Chen, Zongchao Jia
DOI: 10.1039/C5CP03342J
Thermodynamic and redox properties of graphene oxides for lithium-ion battery applications: a first principles density functional theory modeling approach
Ki Chul Kim
DOI: 10.1039/C6CP02692C
Comparison of biological chromophores: photophysical properties of cyanophenylalanine derivatives
Joshua P. Martin, Natalie R. Fetto, Matthew J. Tucker
DOI: 10.1039/C6CP04154J
Nanoscale magnetism and novel electronic properties of a bilayer bismuth(111) film with vacancies and chemical doping
Yajun Zhang
DOI: 10.1039/C6CP03056D
Nuclear quantum fluctuations in ice Ih
Pedro Augusto Franco Pinheiro Moreira, Maurice de Koning
DOI: 10.1039/C5CP03346B
Predicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations
DOI: 10.1039/C5CP03924J
You might also like
What precautions should be taken when handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3)?
When handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3), safety go...
What is 4-(3,5-Difluorophenyl)aniline (CAS: 405058-00-6)?
4-(3,5-Difluorophenyl)aniline is an aromatic organic compound with the CAS numbe...
How is 5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid (CAS: 338982-07-3) typically synthesized?
5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid can ...
What is the market or research trend for 4-Benzylaniline hydrochloride (CAS: 6317-57-3)?
The market for 4-Benzylaniline hydrochloride (CAS: 6317-57-3) is steadily growin...
Is [3-(Diethylsulfamoyl)phenyl]boronic acid (CAS: 871329-58-7) safe?
[3-(Diethylsulfamoyl)phenyl]boronic acid is generally considered safe when handl...
What are the main uses of 3-Bromo-2,5-dimethoxyaniline (CAS: 115929-62-9)?
3-Bromo-2,5-dimethoxyaniline is mainly used in the pharmaceutical and chemical i...
What regulatory guidelines apply to N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7)?
N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7) is subject to ...
What industries use Carbamic acid, N-[(5S)-5,6-diamino-6-oxohexyl]-, 1,1-dimethylethyl ester (CAS: 24828-96-4)?
This compound is primarily used in the pharmaceutical industry for the synthesis...
How should 2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) be stored?
2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) sho...
What industries use Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9)?
Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9) is utilized in the pharma...
Source Journal
Physical Chemistry Chemical Physics

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.










![6-Bromo-3-ethyl-3H-imidazo[4,5-b]pyridine structure 6-Bromo-3-ethyl-3H-imidazo[4,5-b]pyridine structure](https://static.chemtradehub.com/structs/103/1033202-59-3-2a8f.webp)



