Validity of the weighted HOMO–LUMO energy separation as an index of kinetic stability for fullerenes with up to 120 carbon atoms

Literature Information

Publication Date
DOI 10.1039/A807917J
Impact Factor 3.676
Authors


View Original

Abstract

The T value, a general index of kinetic stability defined as a HOMO–LUMO energy separation multiplied by the number of conjugated atoms, can be evaluated meaningfully for isolated-pentagon isomers of fullerenes with up to 120 carbon atoms. Fullerenes with 60+6k carbon atoms have one or more isolated-pentagon isomers with very large T values. Here, k is zero or any integer larger than unity.

Related Literature

Sumanene: an efficient π-bowl for dihydrogen storage

2018-02-01 Paper

DOI: 10.1039/C7CP07000D

UV absorption of Criegee intermediates: quantitative cross sections from high-level ab initio theory

Š. Sršeň, D. Hollas, P. Slavíček

2018-01-31 Paper

DOI: 10.1039/C8CP00199E

Use multiscale simulation to explore the effects of the homodimerizations between different conformation states on the activation and allosteric pathway for the μ-opioid receptor

Xi Zhang, Yuan Yuan, Longrong Wang, Yanzhi Guo, Menglong Li, Chuan Li, Xuemei Pu

2018-04-19 Paper

DOI: 10.1039/C8CP02016G

Magnetism of NaFePO4 and related polyanionic compounds

Oier Arcelus, Sergey Nikolaev, Javier Carrasco

2018-04-27 Paper

DOI: 10.1039/C8CP01961D

Effects of 1-hexanol on C12E10 micelles: a molecular simulations and light scattering study

Sampsa Vierros, Maria Sammalkorpi

2018-01-31 Paper

DOI: 10.1039/C7CP07511A

Radiation-induced disorder in compressed lanthanide zirconates

Sulgiye Park, Cameron L. Tracy, Fuxiang Zhang, Changyong Park, Sergey N. Tkachev, Maik Lang, Rodney C. Ewing

2018-02-12 Paper

DOI: 10.1039/C7CP08664D

B2O3/SiO2 substitution effect on structure and properties of Na2O–CaO–SrO–P2O5–SiO2 bioactive glasses from molecular dynamics simulations

Mengguo Ren, Xiaonan Lu, Lu Deng, Po-Hsuen Kuo, Jincheng Du

2018-05-11 Paper

DOI: 10.1039/C7CP08358K

Vibrational satellites of C2S, C3S, and C4S: microwave spectral taxonomy as a stepping stone to the millimeter-wave band

Marie-Aline Martin-Drumel, Kin Long Kelvin Lee, John F. Stanton, Carl A. Gottlieb

2018-04-11 Paper

DOI: 10.1039/C8CP01102H

You might also like

Compound Q&A

What is 3-Fluoro-2-methylbenzylamine (CAS: 771573-36-5)?

3-Fluoro-2-methylbenzylamine is an organic compound with the CAS number 771573-3...

771573-36-53-Fluoro-2-methylben...
Compound Q&A

Is Tert-butyl 2-(oxetan-3-ylidene)acetate (CAS: 1207175-03-8) safe?

Tert-butyl 2-(oxetan-3-ylidene)acetate is considered safe for its intended uses ...

1207175-03-8Tert-butyl 2-(oxetan...
Compound Q&A

What precautions should be taken when handling 4-Acetyl-2-fluorobenzonitrile (CAS: 214760-18-6)?

Proper personal protective equipment (PPE) such as gloves, goggles, and a lab co...

214760-18-64-Acetyl-2-fluoroben...
Compound Q&A

How is 2-Ethyl-4-methyl-1,3-thiazole (CAS: 15679-12-6) typically synthesized?

2-Ethyl-4-methyl-1,3-thiazole is commonly synthesized via the reaction of thiour...

15679-12-62-Ethyl-4-methyl-1,3...
Compound Q&A

How should 5',5''-([2,2'-Bithiophene]-5,5'-diyl)bis(([1,1':3',1''-terphenyl]-4,4''-dicarboxylic acid)) (CAS: 1227780-71-3) be stored?

This compound should be stored in a cool, dry place away from direct sunlight an...

1227780-71-35',5''''-([2,2'-Bith...
Compound Q&A

What regulatory guidelines apply to L-Lysine Acetate Salt (CAS: 52315-92-1)?

L-Lysine Acetate Salt (CAS: 52315-92-1) is subject to various regulatory guideli...

52315-92-1L-LYSINE ACETATE SAL...
Compound Q&A

Is 6-Fluoro-3-hydroxy-2-pyrazinecarboxamide (CAS: 259793-96-9) safe?

6-Fluoro-3-hydroxy-2-pyrazinecarboxamide (CAS: 259793-96-9) is generally conside...

259793-96-96-Fluoro-3-hydroxy-2...
Compound Q&A

What are the physical and chemical properties of 1,1'-Sulfonylbis(1H-imidazole) (CAS: 7189-69-7)?

1,1'-Sulfonylbis(1H-imidazole) is a crystalline solid with a molecular weight of...

7189-69-71,1'-Sulfonylbis(1H-...
Compound Q&A

What industries use 4-methyl-7-nitro-1H-indole-3-carbonitrile (CAS: 289483-82-5)?

4-Methyl-7-nitro-1H-indole-3-carbonitrile (CAS: 289483-82-5) is primarily used i...

289483-82-54-methyl-7-nitro-1H-...
Compound Q&A

How should waste containing 5-Bromo-3-indolyl-beta-galactoside (CAS: 97753-82-7) be handled?

Waste containing 5-Bromo-3-indolyl-beta-galactoside (CAS: 97753-82-7) should be ...

97753-82-75-Bromo-3-indolyl-be...

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.