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Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study
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| Zeitschriftentitel: | European Journal of Inorganic Chemistry |
|---|---|
| Personen und Körperschaften: | , , |
| In: | European Journal of Inorganic Chemistry, 2004, 2004, 12, S. 2442-2445 |
| Format: | E-Article |
| Sprache: | Englisch |
| veröffentlicht: |
Wiley
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| Schlagwörter: |
| author_facet |
van Oort, Bart Tangen, Espen Ghosh, Abhik van Oort, Bart Tangen, Espen Ghosh, Abhik |
|---|---|
| author |
van Oort, Bart Tangen, Espen Ghosh, Abhik |
| spellingShingle |
van Oort, Bart Tangen, Espen Ghosh, Abhik European Journal of Inorganic Chemistry Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study Inorganic Chemistry |
| author_sort |
van oort, bart |
| spelling |
van Oort, Bart Tangen, Espen Ghosh, Abhik 1434-1948 1099-0682 Wiley Inorganic Chemistry http://dx.doi.org/10.1002/ejic.200300949 <jats:title>Abstract</jats:title><jats:p>DFT calculations indicate that the broad electronic‐structural features of metalloisocorroles are rather similar to those of analogous metallocorroles. Thus, like their corrole analogues, many metalloisocorroles feature substantially non‐innocent ligands. Another key point is that both corroles and isocorroles can exhibit at least two kinds of radical character, a<jats:sub>2</jats:sub> and b<jats:sub>1</jats:sub>. However, corrole and isocorrole derivatives also differ significantly in a few ways: for example, the <jats:italic>S</jats:italic> = 1/2 CoPh complexes of corrole and isocorrole exhibit ground states of different symmetries (<jats:sup>2</jats:sup>A′′ and <jats:sup>2</jats:sup>A′, respectively, in <jats:italic>C</jats:italic><jats:sub><jats:italic>s</jats:italic></jats:sub> notation), reflecting different interplays of metal(d<jats:sub>π</jats:sub>)−ligand(p<jats:sub>π</jats:sub>) interactions in corrole versus isocorrole derivatives. The ligand non‐innocence phenomena encountered in this study are broadly reminiscent of similar phenomena in peroxidase compound I intermediates and their synthetic models. It seems reasonable, therefore, to adopt the view that this study, along with related studies on corrole derivatives, provides a broader chemical context for appreciating the electronic structures of high‐valent heme protein intermediates. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)</jats:p> Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study European Journal of Inorganic Chemistry |
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European Journal of Inorganic Chemistry |
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49 |
| title |
Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study |
| title_unstemmed |
Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study |
| title_full |
Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study |
| title_fullStr |
Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study |
| title_full_unstemmed |
Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study |
| title_short |
Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study |
| title_sort |
electronic structure of transition metal−isocorrole complexes: a first quantum chemical study |
| topic |
Inorganic Chemistry |
| url |
http://dx.doi.org/10.1002/ejic.200300949 |
| publishDate |
2004 |
| physical |
2442-2445 |
| description |
<jats:title>Abstract</jats:title><jats:p>DFT calculations indicate that the broad electronic‐structural features of metalloisocorroles are rather similar to those of analogous metallocorroles. Thus, like their corrole analogues, many metalloisocorroles feature substantially non‐innocent ligands. Another key point is that both corroles and isocorroles can exhibit at least two kinds of radical character, a<jats:sub>2</jats:sub> and b<jats:sub>1</jats:sub>. However, corrole and isocorrole derivatives also differ significantly in a few ways: for example, the <jats:italic>S</jats:italic> = 1/2 CoPh complexes of corrole and isocorrole exhibit ground states of different symmetries (<jats:sup>2</jats:sup>A′′ and <jats:sup>2</jats:sup>A′, respectively, in <jats:italic>C</jats:italic><jats:sub><jats:italic>s</jats:italic></jats:sub> notation), reflecting different interplays of metal(d<jats:sub>π</jats:sub>)−ligand(p<jats:sub>π</jats:sub>) interactions in corrole versus isocorrole derivatives. The ligand non‐innocence phenomena encountered in this study are broadly reminiscent of similar phenomena in peroxidase compound I intermediates and their synthetic models. It seems reasonable, therefore, to adopt the view that this study, along with related studies on corrole derivatives, provides a broader chemical context for appreciating the electronic structures of high‐valent heme protein intermediates. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)</jats:p> |
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| author | van Oort, Bart, Tangen, Espen, Ghosh, Abhik |
| author_facet | van Oort, Bart, Tangen, Espen, Ghosh, Abhik, van Oort, Bart, Tangen, Espen, Ghosh, Abhik |
| author_sort | van oort, bart |
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| container_start_page | 2442 |
| container_title | European Journal of Inorganic Chemistry |
| container_volume | 2004 |
| description | <jats:title>Abstract</jats:title><jats:p>DFT calculations indicate that the broad electronic‐structural features of metalloisocorroles are rather similar to those of analogous metallocorroles. Thus, like their corrole analogues, many metalloisocorroles feature substantially non‐innocent ligands. Another key point is that both corroles and isocorroles can exhibit at least two kinds of radical character, a<jats:sub>2</jats:sub> and b<jats:sub>1</jats:sub>. However, corrole and isocorrole derivatives also differ significantly in a few ways: for example, the <jats:italic>S</jats:italic> = 1/2 CoPh complexes of corrole and isocorrole exhibit ground states of different symmetries (<jats:sup>2</jats:sup>A′′ and <jats:sup>2</jats:sup>A′, respectively, in <jats:italic>C</jats:italic><jats:sub><jats:italic>s</jats:italic></jats:sub> notation), reflecting different interplays of metal(d<jats:sub>π</jats:sub>)−ligand(p<jats:sub>π</jats:sub>) interactions in corrole versus isocorrole derivatives. The ligand non‐innocence phenomena encountered in this study are broadly reminiscent of similar phenomena in peroxidase compound I intermediates and their synthetic models. It seems reasonable, therefore, to adopt the view that this study, along with related studies on corrole derivatives, provides a broader chemical context for appreciating the electronic structures of high‐valent heme protein intermediates. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)</jats:p> |
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| imprint | Wiley, 2004 |
| imprint_str_mv | Wiley, 2004 |
| institution | DE-15, DE-Pl11, DE-Rs1, DE-105, DE-14, DE-Ch1, DE-L229, DE-D275, DE-Bn3, DE-Brt1, DE-D161, DE-Gla1, DE-Zi4 |
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| series | European Journal of Inorganic Chemistry |
| source_id | 49 |
| spelling | van Oort, Bart Tangen, Espen Ghosh, Abhik 1434-1948 1099-0682 Wiley Inorganic Chemistry http://dx.doi.org/10.1002/ejic.200300949 <jats:title>Abstract</jats:title><jats:p>DFT calculations indicate that the broad electronic‐structural features of metalloisocorroles are rather similar to those of analogous metallocorroles. Thus, like their corrole analogues, many metalloisocorroles feature substantially non‐innocent ligands. Another key point is that both corroles and isocorroles can exhibit at least two kinds of radical character, a<jats:sub>2</jats:sub> and b<jats:sub>1</jats:sub>. However, corrole and isocorrole derivatives also differ significantly in a few ways: for example, the <jats:italic>S</jats:italic> = 1/2 CoPh complexes of corrole and isocorrole exhibit ground states of different symmetries (<jats:sup>2</jats:sup>A′′ and <jats:sup>2</jats:sup>A′, respectively, in <jats:italic>C</jats:italic><jats:sub><jats:italic>s</jats:italic></jats:sub> notation), reflecting different interplays of metal(d<jats:sub>π</jats:sub>)−ligand(p<jats:sub>π</jats:sub>) interactions in corrole versus isocorrole derivatives. The ligand non‐innocence phenomena encountered in this study are broadly reminiscent of similar phenomena in peroxidase compound I intermediates and their synthetic models. It seems reasonable, therefore, to adopt the view that this study, along with related studies on corrole derivatives, provides a broader chemical context for appreciating the electronic structures of high‐valent heme protein intermediates. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)</jats:p> Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study European Journal of Inorganic Chemistry |
| spellingShingle | van Oort, Bart, Tangen, Espen, Ghosh, Abhik, European Journal of Inorganic Chemistry, Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study, Inorganic Chemistry |
| title | Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study |
| title_full | Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study |
| title_fullStr | Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study |
| title_full_unstemmed | Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study |
| title_short | Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study |
| title_sort | electronic structure of transition metal−isocorrole complexes: a first quantum chemical study |
| title_unstemmed | Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study |
| topic | Inorganic Chemistry |
| url | http://dx.doi.org/10.1002/ejic.200300949 |