Localization energies for graphite and fullerenes

Literature Information

Publication Date 2001-08-21
DOI 10.1039/B103886A
Impact Factor 3.676
Authors

Kenji Fujine, Toshimasa Ishida, Jun-ichi Aihara


View Original

Abstract

The localization energy (LE) for carbon atoms in a graphite sheet was estimated using Hosoya's hypothetical carbon molecules, benzenoid tori. The LE approaches 2.720 ∣β ∣ on going to higher members of the toroidal molecules. This value was used as an approximation of the LE for graphite. For all isolated-pentagon isomers of fullerenes but C60(Ih), the minimum cation LE in a molecule (min cation LE) is smaller than the graphite value. It is noteworthy that all fullerene isomers have a very small minimum anion LE (min anion LE), which is much smaller than the min cation LE. Thus, fullerenes are predicted to be much more reactive than graphite. In fact, they are very susceptible to nucleophilic attack. C60(Ih) has larger cation and anion LEs than the graph-theoretically defined polyene reference, which indicates that this molecule is not only energetically but also kinetically stabilized by cyclic conjugation.

Related Literature

MRCI investigation of different isomers of Ni2O2H2+‡

Olaf Hübner, Hans-Jörg Himmel

2010-12-08 Paper

DOI: 10.1039/C0CP01170C

Molecular spin conversion in solid deuterated methane

Piotr Stachowiak

2010-12-20 Paper

DOI: 10.1039/C0CP00943A

Phosphorylated mesoporous carbon as a solid acid catalyst

Richard T. Mayes, Pasquale F. Fulvio, Zhen Ma

2010-12-16 Communication

DOI: 10.1039/C0CP01861A

The role of hydrogen bonding in water–metal interactions

Adrien Poissier, Sriram Ganeshan, M. V. Fernández-Serra

2010-12-22 Paper

DOI: 10.1039/C0CP00994F

Mapping the frontier electronic structures of triphenylamine based organic dyes at TiO2 interfaces

Maria Hahlin, Michael Odelius, Martin Magnuson, Erik M. J. Johansson, Stefan Plogmaker, Daniel P. Hagberg, Licheng Sun, Hans Siegbahn, Håkan Rensmo

2010-12-20 Paper

DOI: 10.1039/C0CP01491E

Elastic deformations in hexagonal phases studied by small-angle X-ray diffraction and simulations

Šárka Perutková, Matej Daniel, Michael Rappolt, Georg Pabst, Gregor Dolinar, Veronika Kralj-Iglič, Aleš Iglič

2010-11-09 Paper

DOI: 10.1039/C0CP01187H

Ion conducting particle networks in liquids: modeling of network percolation and stability

Anna Jarosik, Uwe Traub, Joachim Maier, Armin Bunde

2010-12-23 Communication

DOI: 10.1039/C0CP01870H

Encapsulation of chiral Fe(salan) in nanocages with different microenvironments for asymmetric sulfide oxidation

Bo Li, Shiyang Bai, Peng Wang, Hengquan Yang, Qihua Yang, Can Li

2010-12-09 Paper

DOI: 10.1039/C0CP01828G

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.