The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers

Literature Information

Publication Date 2018-02-08
DOI 10.1039/C8CP00135A
Impact Factor 3.676
Authors

A. Pérez-Guardiola, E. San-Fabián, A. J. Pérez-Jiménez, J. C. Sancho-García


View Original

Abstract

We discuss the nature of electron-correlation effects in carbon nanorings and nanobelts using an analysis tool known as fractional occupation number weighted electron density (ρFOD) and the RAS-SF method, revealing for the first time significant differences in static correlation effects depending on how the rings (i.e. chemical units) are fused and/or connected until closing the loop. We choose to study in detail linear and cyclic oligoacene molecules of increasing size, and relate the emerging differences with the difficulties for the synthesis of the latter due to their radicaloid character. We finally explore how minor structural modifications of the cyclic forms can alter these results, showing the potential use of these systems as molecular templates for the growth of well-shaped carbon nanotubes as well as the usefulness of theoretical tools for molecular design.

Related Literature

Back cover

Front/Back Matter

DOI: 10.1039/B607059K

An ab initio investigation of the O(3P)–H2(1Σ +g) van der Waals well

Sule Atahan, Jacek Kłos, Piotr S. Żuchowski

2006-08-29 Paper

DOI: 10.1039/B608871F

Static and dynamic solution properties of monodisperse oligofluorenes

C. Chi, G. Wegner

2006-05-23 Paper

DOI: 10.1039/B601531J

Chemisorption of HCl to the MgO(001) surface: A DFT study

Andreas Markmann, Jacob L. Gavartin, Alexander L. Shluger

2006-08-22 Paper

DOI: 10.1039/B608719A

Is perturbation DFT approach applicable to purely repulsive fluids?

Shiqi Zhou, Andrej Jamnik

2006-07-14 Paper

DOI: 10.1039/B606401A

Back cover

Front/Back Matter

DOI: 10.1039/B614081P

Front cover

Cover

DOI: 10.1039/B610768K

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.