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

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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

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