Substituent effects on radical cations of halogenated biphenyl compounds: a density functional theory and time-resolved resonance Raman study

Substituent effects on radical cations of halogenated biphenyl compounds: a density functional... We report density functional theory calculations to obtain the optimized structures for the ground state neutral molecule and radical cations for twelve substituted biphenyl compounds. We have also obtained experimental Raman spectra of the ground state neutral molecule and radical cations for several substituted biphenyl compounds. We investigate how the type of halogen atom (fluoro, chloro, or bromo) and its substitution position influences the structure and properties of the radical cations of halogenated biphenyl compounds. All of the halogenated biphenyl compounds have non-planar radical cations with the degree of planarity increasing for ortho substituted halobiphenyls compared to meta and para substitution due mainly to steric interactions. Multiple ortho substitution increases the degree of non-planarity of the radical cation. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

Substituent effects on radical cations of halogenated biphenyl compounds: a density functional theory and time-resolved resonance Raman study

Loading next page...
 
/lp/springer_journal/substituent-effects-on-radical-cations-of-halogenated-biphenyl-jMdJvefMwt
Publisher
Springer Journals
Copyright
Copyright © 2001 by VSP
Subject
Chemistry; Inorganic Chemistry; Physical Chemistry; Catalysis
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1163/156856701104202138
Publisher site
See Article on Publisher Site

Abstract

We report density functional theory calculations to obtain the optimized structures for the ground state neutral molecule and radical cations for twelve substituted biphenyl compounds. We have also obtained experimental Raman spectra of the ground state neutral molecule and radical cations for several substituted biphenyl compounds. We investigate how the type of halogen atom (fluoro, chloro, or bromo) and its substitution position influences the structure and properties of the radical cations of halogenated biphenyl compounds. All of the halogenated biphenyl compounds have non-planar radical cations with the degree of planarity increasing for ortho substituted halobiphenyls compared to meta and para substitution due mainly to steric interactions. Multiple ortho substitution increases the degree of non-planarity of the radical cation.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Jul 1, 2001

There are no references for this article.

You’re reading a free preview. Subscribe to read the entire article.


DeepDyve is your
personal research library

It’s your single place to instantly
discover and read the research
that matters to you.

Enjoy affordable access to
over 18 million articles from more than
15,000 peer-reviewed journals.

All for just $49/month

Explore the DeepDyve Library

Search

Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly

Organize

Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.

Access

Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.

Your journals are on DeepDyve

Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.

All the latest content is available, no embargo periods.

See the journals in your area

DeepDyve

Freelancer

DeepDyve

Pro

Price

FREE

$49/month
$360/year

Save searches from
Google Scholar,
PubMed

Create lists to
organize your research

Export lists, citations

Read DeepDyve articles

Abstract access only

Unlimited access to over
18 million full-text articles

Print

20 pages / month

PDF Discount

20% off