C72: gaudiene, a hollow and aromatic all-carbon molecule

Literature Information

Publication Date 2013-04-18
DOI 10.1039/C3CP51042E
Impact Factor 3.676
Authors

Dage Sundholm


View Original

Abstract

A new allotropic form of carbon is proposed. The molecular structure of a cavernous C72 molecule has been optimized at the density functional theory level. The structure belonging to the Oh point group was found to be a minimum on the potential energy surface. Current-density calculations show that the gaudiene molecule with formally 72 π electrons sustains strong diatropic currents when exposed to an external magnetic field.

Related Literature

Unraveling the molecular conformations of a single ruthenium complex adsorbed on the Ag(111) surface by calculations

Youness Benjalal, Jacques Bonvoisin, Xavier Bouju

2019-04-24 Paper

DOI: 10.1039/C9CP01244C

Front cover

Cover

DOI: 10.1039/C9CP90094B

Effect of particle packing and density on shock response in ordered arrays of Ni + Al nanoparticles

Yongnan Xiong, Xiaofan Li, Shifang Xiao, Huiqiu Deng, Bowen Huang, Wenjun Zhu, Wangyu Hu

2019-01-05 Paper

DOI: 10.1039/C8CP06497K

The primary photo-dissociation dynamics of carboxylate anions in aqueous solution: decarboxylation

Marlene Møller Madsen, Frank Jensen, Svend J. Knak Jensen, Jan Thøgersen

2019-03-18 Paper

DOI: 10.1039/C8CP07621A

Tetrel bonds and conformational equilibria in the formamide–CO2 complex: a rotational study

Shuang Gao, Daniel A. Obenchain, Juncheng Lei, Gang Feng, Sven Herbers, Qian Gou, Jens-Uwe Grabow

2019-02-27 Paper

DOI: 10.1039/C9CP00055K

Detecting spatial rearrangement of individual gold nanoparticle heterodimers

Dániel Péter Szekrényes, Szilárd Pothorszky, Dániel Zámbó, András Deák

2019-05-03 Paper

DOI: 10.1039/C9CP01541H

Revisiting the reaction energetics of the CH3O˙ + O2 (3Σ−) reaction: the crucial role of post-CCSD(T) corrections

Subhasish Mallick, Amit Kumar, Pradeep Kumar

2019-02-27 Paper

DOI: 10.1039/C8CP07536K

A low temperature investigation of the N(2D) + CH4, C2H6 and C3H8 reactions

Michel Dobrijevic

2019-03-06 Paper

DOI: 10.1039/C9CP00798A

Ultrafast imaging of laser-controlled non-adiabatic dynamics in NO2 from time-resolved photoelectron emission

Jesús González-Vázquez, Zdeněk Mašín, Danilo S. Brambila, Alex G. Harvey, Felipe Morales

2019-04-08 Paper

DOI: 10.1039/C9CP00649D

You might also like

Compound Q&A

How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?

Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...

59713-58-5Ethyl 4-chlorothieno...
Compound Q&A

What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?

5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...

52562-50-25-Methyl-1H-indole-3...
Compound Q&A

What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?

(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...

223418-73-3(1,3-Dimethyl-2,4-di...
Compound Q&A

How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?

Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...

1016983-51-9Sulfocostunolide A
Compound Q&A

What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?

When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...

88478-44-8Murraxocin
Compound Q&A

What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?

Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...

63148-64-1Formvar(R)
Compound Q&A

Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?

(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...

205242-66-6(S)-4-benzyl-2-((ben...
Compound Q&A

What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?

Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...

1447607-69-3Methyl 1-(5-bromo-2-...
Compound Q&A

Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?

2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...

24290-47-92-Methyl-1-phenyl-1-...
Compound Q&A

How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?

3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...

66735-01-13-(4-Bromophenyl)-2-...

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.