Density-functional analysis of substituent effects on photochemistry of Ru(II)-polypyridyl complexes

Density-functional analysis of substituent effects on photochemistry of Ru(II)-polypyridyl complexes Studies on complexes of the type: [Ru(en)2L2]2+, en = ethylenediamine, L = pyridine (Py), 2-, 3-, or 4-methylpyridine (PyCH3), 2-, 3-, or 4-acetylpyridine (PyCOCH3) and 2-, 3-, or 4-cyanopyridine (PyCN) are carried out using the DFT method and B3LYP/LanL2DZ level of theory. The trends in substituent modifications (type and position) caused by electron-releasing group (methyl) and electron-withdrawing groups (acetyl and cyano) on the electronic structure and related properties have been investigated. Computational results show: first, substituents exert interesting effects on both ground and excited states of the examined complexes. Second, electron-releasing group (methyl), for example, causes a blue shift in the electronic MLCT ground band. However, electron-withdrawing groups (acetyl and cyano) cause a red shift in the electronic MLCT ground band. Third, substituent modification (by influencing the geometrical parameters, like bond length and angle, and thus the dependent optical properties of the involved complexes) helps in designing and engineering effective and selective colorimetric chemosensors to be employed in chemosensation. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

Density-functional analysis of substituent effects on photochemistry of Ru(II)-polypyridyl complexes

Loading next page...
 
/lp/springer_journal/density-functional-analysis-of-substituent-effects-on-photochemistry-9nqtXrjmwN
Publisher
Springer Netherlands
Copyright
Copyright © 2012 by Springer Science+Business Media Dordrecht
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-012-0920-3
Publisher site
See Article on Publisher Site

Abstract

Studies on complexes of the type: [Ru(en)2L2]2+, en = ethylenediamine, L = pyridine (Py), 2-, 3-, or 4-methylpyridine (PyCH3), 2-, 3-, or 4-acetylpyridine (PyCOCH3) and 2-, 3-, or 4-cyanopyridine (PyCN) are carried out using the DFT method and B3LYP/LanL2DZ level of theory. The trends in substituent modifications (type and position) caused by electron-releasing group (methyl) and electron-withdrawing groups (acetyl and cyano) on the electronic structure and related properties have been investigated. Computational results show: first, substituents exert interesting effects on both ground and excited states of the examined complexes. Second, electron-releasing group (methyl), for example, causes a blue shift in the electronic MLCT ground band. However, electron-withdrawing groups (acetyl and cyano) cause a red shift in the electronic MLCT ground band. Third, substituent modification (by influencing the geometrical parameters, like bond length and angle, and thus the dependent optical properties of the involved complexes) helps in designing and engineering effective and selective colorimetric chemosensors to be employed in chemosensation.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Nov 28, 2012

References

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 12 million articles from more than
10,000 peer-reviewed journals.

All for just $49/month

Explore the DeepDyve Library

Unlimited reading

Read as many articles as you need. Full articles with original layout, charts and figures. Read online, from anywhere.

Stay up to date

Keep up with your field with Personalized Recommendations and Follow Journals to get automatic updates.

Organize your research

It’s easy to organize your research with our built-in tools.

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