The electron density vs. NICS scan: a new approach to assess aromaticity in molecules with different ring sizes

Literature Information

Publication Date 2010-08-23
DOI 10.1039/C004254D
Impact Factor 3.676
Authors

Cina Foroutan-Nejad, Shant Shahbazian, Parviz Rashidi-Ranjbar


View Original

Abstract

The influence of electron density on the magnitude of non-nuclear magnetic shielding, NICS, is studied in detail by scanning the electron density vs. NICSzz (the out-of-plane component of NICS). This study sheds new light on the role of electron density on the magnitude of NICS. Scanning the electron density vs. NICSzz not only helps to discriminate the electronic ring currents operative in aromatic, nonaromatic and antiaromatic species, but also yields a measure to compare the strength of diatropic/paratropic currents in molecules with different ring sizes or different number of π electrons without relying on the methods of σ–π separation.

Related Literature

In situ stabilizer formation from methacrylic acid macromonomers in emulsion polymerization

Ingeborg Schreur-Piet, Johan P. A. Heuts

2017-10-17 Paper

DOI: 10.1039/C7PY01583F

Back cover

Cover

DOI: 10.1039/C8PY90032A

Contents list

Front/Back Matter

DOI: 10.1039/C8PY90007H

A physicochemical model of metal–humate interactions

Nicholas D. Bryan, Dominic M. Jones, Martin Appleton, Francis R. Livens, Malcolm N. Jones, Peter Warwick, Samantha King, Anthony Hall

2000-03-01 Paper

DOI: 10.1039/A908722B

Inside front cover

Cover

DOI: 10.1039/C8PY90047G

Ab initio and diffusion Monte Carlo study of uracil–water, thymine–water, cytosine–water, and cytosine–(water)2

Tanja van Mourik, David M. Benoit, Sarah L. Price, David C. Clary

2000-01-09 Paper

DOI: 10.1039/A909183A

Contents list

Front/Back Matter

DOI: 10.1039/C8PY90016G

Pure hydrophilic block copolymer vesicles with redox- and pH-cleavable crosslinks

Jochen Willersinn, Bernhard V. K. J. Schmidt

2017-08-22 Paper

DOI: 10.1039/C7PY01214D

Highly efficient polymerization via sulfur(vi)-fluoride exchange (SuFEx): novel polysulfates bearing a pyrazoline–naphthylamide conjugated moiety and their electrical memory performance

Xiong Xiao, Feng Zhou, Jun Jiang, Haifeng Chen, Lihua Wang, Dongyun Chen, Qingfeng Xu, Jianmei Lu

2018-01-29 Paper

DOI: 10.1039/C7PY02042B

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.