Photophysics of isomerizable Re(I) complexes: A theoretical analysis
A theoretical exploration of the trans–cis photoisomerization of the 4-styrylpyridine (stpy) and 1,2-bis(4-pyridyl)ethylene (bpe) ligands L in [Re(CO) 3(bpy)(L)] + (bpy = 2,2′-bipyridine) complexes is performed on the basis of first-principles quantum chemical methods. The spin–orbit theoretical ele...
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| Vydané v: | Coordination chemistry reviews Ročník 255; číslo 21; s. 2693 - 2703 |
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| Hlavní autori: | , , , |
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| Jazyk: | English |
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Elsevier B.V
01.11.2011
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| ISSN: | 0010-8545, 1873-3840 |
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| Abstract | A theoretical exploration of the
trans–cis photoisomerization of the 4-styrylpyridine (stpy) and 1,2-bis(4-pyridyl)ethylene (bpe) ligands L in [Re(CO)
3(bpy)(L)]
+ (bpy
=
2,2′-bipyridine) complexes is performed on the basis of first-principles quantum chemical methods. The spin–orbit theoretical electronic absorption spectra are analysed and potential energy curves along a generalized coordinate combining several internal degrees of freedom involved in the isomerization process are determined and discussed. Our results are put in perspective with those obtained from recent picosecond/femtosecond time-resolved experiments. We provide a general mechanistic picture of the early steps of the process for this class of compounds. This contribution is the first theoretical “review” dedicated to the field of photoisomerizable Re(I) polypyridyl complexes. |
|---|---|
| AbstractList | A theoretical exploration of the
trans–cis photoisomerization of the 4-styrylpyridine (stpy) and 1,2-bis(4-pyridyl)ethylene (bpe) ligands L in [Re(CO)
3(bpy)(L)]
+ (bpy
=
2,2′-bipyridine) complexes is performed on the basis of first-principles quantum chemical methods. The spin–orbit theoretical electronic absorption spectra are analysed and potential energy curves along a generalized coordinate combining several internal degrees of freedom involved in the isomerization process are determined and discussed. Our results are put in perspective with those obtained from recent picosecond/femtosecond time-resolved experiments. We provide a general mechanistic picture of the early steps of the process for this class of compounds. This contribution is the first theoretical “review” dedicated to the field of photoisomerizable Re(I) polypyridyl complexes. |
| Author | Kayanuma, Megumi Köppel, Horst Gindensperger, Etienne Daniel, Chantal |
| Author_xml | – sequence: 1 givenname: Megumi surname: Kayanuma fullname: Kayanuma, Megumi organization: Laboratoire de Chimie Quantique, Institut de Chimie de Strasbourg, UMR7177CNRS-Université de Strasbourg, 4 Rue Blaise Pascal, CS 90032, F-67081 Strasbourg-Cedex, France – sequence: 2 givenname: Chantal surname: Daniel fullname: Daniel, Chantal organization: Laboratoire de Chimie Quantique, Institut de Chimie de Strasbourg, UMR7177CNRS-Université de Strasbourg, 4 Rue Blaise Pascal, CS 90032, F-67081 Strasbourg-Cedex, France – sequence: 3 givenname: Horst surname: Köppel fullname: Köppel, Horst organization: Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany – sequence: 4 givenname: Etienne surname: Gindensperger fullname: Gindensperger, Etienne email: egindensperger@unistra.fr organization: Laboratoire de Chimie Quantique, Institut de Chimie de Strasbourg, UMR7177CNRS-Université de Strasbourg, 4 Rue Blaise Pascal, CS 90032, F-67081 Strasbourg-Cedex, France |
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| Keywords | Rhenium Quantum chemistry Carbonyl Bipyridine Isomerization Excited state |
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trans–cis photoisomerization of the 4-styrylpyridine (stpy) and 1,2-bis(4-pyridyl)ethylene (bpe) ligands L in [Re(CO)... |
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| Title | Photophysics of isomerizable Re(I) complexes: A theoretical analysis |
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