π-Ring currents in doped coronenes with nitrogen and boron: diatropic–paratropic duality

Literature Information

Publication Date 2015-08-26
DOI 10.1039/C5CP03732H
Impact Factor 3.676
Authors

Inmaculada García Cuesta, Barnaby Pownall, Stefano Pelloni, Alfredo M. Sánchez de Merás


View Original

Abstract

The change in the electronic structure of coronene upon doping with nitrogen or boron has been theoretically studied by means of its magnetic properties and magnetic field induced current density maps. The addition of two atoms of nitrogen or boron to the central ring of coronene causes a drastic variation in the delocalization of π-electrons, which does not depend on its nature but instead on its position. Then, doping in the para position makes coronene more aromatic while doping in the meta position makes it to become antiaromatic. The magnetic behavior of the pristine molecule is characterized by two concentric currents flowing in opposite senses that are converted into hemi-perimetric currents in the ortho and meta isomers, so dividing the molecule into aromatic and antiaromatic regions. The paratropic and diatropic ring currents of the coronene moiety may, therefore, be modulated through the position of the heteroatom and, consequently, also the localized/delocalized behavior.

Related Literature

An advanced approach for measuring acidity of hydroxyls in confined space: a FTIR study of low-temperature CO and 15N2 adsorption on MOF samples from the MIL-53(Al) series

M. Mihaylov, S. Andonova, K. Chakarova, A. Vimont, E. Ivanova, N. Drenchev, K. Hadjiivanov

2015-08-17 Paper

DOI: 10.1039/C5CP04139B

A chemical chaperone induces inhomogeneous conformational changes in flexible proteins

Djemel Hamdane, Christophe Velours, David Cornu, Magali Nicaise, Murielle Lombard, Marc Fontecave

2016-07-01 Paper

DOI: 10.1039/C6CP03635J

Smooth heuristic optimization on a complex chemical subspace

Jennifer M. Elward, B. Christopher Rinderspacher

2015-08-26 Paper

DOI: 10.1039/C5CP02177D

New organophilic kaolin clays based on single-point grafted 3-aminopropyl dimethylethoxysilane

A. Zaharia, F.-X. Perrin, M. Teodorescu, A.-L. Radu, T.-V. Iordache, A.-M. Florea, D. Donescu, A. Sarbu

2015-08-27 Paper

DOI: 10.1039/C5CP04395F

Near infrared absorbing near infrared emitting highly-sensitive luminescent nanothermometer based on Nd3+ to Yb3+ energy transfer

Ł. Marciniak, A. Bednarkiewicz, M. Stefanski, R. Tomala, D. Hreniak, W. Strek

2015-08-17 Paper

DOI: 10.1039/C5CP03861H

Concave or convex π-dimers: the role of the pancake bond in substituted phenalenyl radical dimers

Zhong-hua Cui, Abhinav Gupta, Miklos Kertesz

2015-08-11 Paper

DOI: 10.1039/C5CP03759J

Assessing backbone solvation effects in the conformational propensities of amino acid residues in unfolded peptides

Niranjan V. Ilawe, Alexandra E. Raeber, Reinhard Schweitzer-Stenner, Siobhan E. Toal, Bryan M. Wong

2015-08-27 Paper

DOI: 10.1039/C5CP03646A

Thermoelectric performance enhancement of Mg2Sn based solid solutions by band convergence and phonon scattering via Pb and Si/Ge substitution for Sn

Binghui Ge, Qing Jie, Udara Saparamadu, Weishu Liu, Zhifeng Ren

2016-07-04 Paper

DOI: 10.1039/C6CP03944H

You might also like

Compound Q&A

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...

40716-16-34-Methyl-6-(trifluor...
Compound Q&A

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...

405058-00-64-(3,5-Difluoropheny...
Compound Q&A

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 ...

338982-07-35-{[4-(Trifluorometh...
Compound Q&A

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...

6317-57-34-Benzylaniline hydr...
Compound Q&A

Is [3-(Diethylsulfamoyl)phenyl]boronic acid (CAS: 871329-58-7) safe?

[3-(Diethylsulfamoyl)phenyl]boronic acid is generally considered safe when handl...

871329-58-7[3-(Diethylsulfamoyl...
Compound Q&A

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...

115929-62-93-Bromo-2,5-dimethox...
Compound Q&A

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 ...

915922-67-7N-Methyl-1-(5-methyl...
Compound Q&A

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...

24828-96-4Carbamic acid, N-[(5...
Compound Q&A

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...

1298101-47-92-Methyl-2-propanyl ...
Compound Q&A

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...

367-33-9Ethyl 2-bromo-4,4,4-...

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.