Metal-Porphyrin Orbital Interactions in Paramagnetic Iron Complexes Having Planar and Deformed Porphyrin Ring
1H and 13C NMR chemical shifts of iron porphyrin complexes are determined mainly by the spin densities at the peripheral carbon and nitrogen atoms caused by the interaction between paramagnetic iron 3d and porphyrin molecular orbitals. This review describes how the half‐occupied iron 3d orbitals suc...
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| Veröffentlicht in: | Journal of the Chinese Chemical Society (Taipei) 2013-01, Vol.60 (1), p.9-21 |
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| creator | Nakamura, Mikio Ikezaki, Akira Takahashi, Masashi |
| description | 1H and 13C NMR chemical shifts of iron porphyrin complexes are determined mainly by the spin densities at the peripheral carbon and nitrogen atoms caused by the interaction between paramagnetic iron 3d and porphyrin molecular orbitals. This review describes how the half‐occupied iron 3d orbitals such as dπ(dxz, dyz), dxy, d z 2, and d x 2‐ y 2 interact with a specific porphyrin molecular orbital and affect the 1H and 13C NMR chemical shifts in planar, ruffled, saddled, and domed complexes. Revealing the relationship between the orbital interactions and NMR chemical shifts is quite important to determine the fine electronic structures of synthetic iron porphyrin complexes as well as naturally occurring heme proteins.
This review describes how the half‐occupied iron 3d orbitals such as dπ(dxz, dyz), dxy, d z 2, and d x 2‐ y 2 interact with a specific porphyrin molecular orbital and affect the 1H and 13C NMR chemical shifts in planar, ruffled, saddled, and domed complexes. |
| doi_str_mv | 10.1002/jccs.201200474 |
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This review describes how the half‐occupied iron 3d orbitals such as dπ(dxz, dyz), dxy, d z 2, and d x 2‐ y 2 interact with a specific porphyrin molecular orbital and affect the 1H and 13C NMR chemical shifts in planar, ruffled, saddled, and domed complexes.</description><identifier>ISSN: 0009-4536</identifier><identifier>EISSN: 2192-6549</identifier><identifier>DOI: 10.1002/jccs.201200474</identifier><language>eng</language><publisher>Weinheim: WILEY-VCH Verlag</publisher><subject>13C NMR ; 1H NMR ; Cation radical ; Deformed porphyrin ; Electronic structure ; Iron porphyrin ; NMR ; Nuclear magnetic resonance ; Orbital interactions ; Spin state</subject><ispartof>Journal of the Chinese Chemical Society (Taipei), 2013-01, Vol.60 (1), p.9-21</ispartof><rights>Copyright © 2013 The Chemical Society Located in Taipei & Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim, Germany</rights><rights>Copyright © 2013 The Chemical Society Located in Taipei & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c4214-9ada9d60e217a63de5f4fe918564e2af5f8be9b6cf8814bb6ddbf2de6cf82113</citedby><cites>FETCH-LOGICAL-c4214-9ada9d60e217a63de5f4fe918564e2af5f8be9b6cf8814bb6ddbf2de6cf82113</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fjccs.201200474$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fjccs.201200474$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,780,784,1417,27924,27925,45574,45575</link.rule.ids></links><search><creatorcontrib>Nakamura, Mikio</creatorcontrib><creatorcontrib>Ikezaki, Akira</creatorcontrib><creatorcontrib>Takahashi, Masashi</creatorcontrib><title>Metal-Porphyrin Orbital Interactions in Paramagnetic Iron Complexes Having Planar and Deformed Porphyrin Ring</title><title>Journal of the Chinese Chemical Society (Taipei)</title><addtitle>Jnl Chinese Chemical Soc</addtitle><description>1H and 13C NMR chemical shifts of iron porphyrin complexes are determined mainly by the spin densities at the peripheral carbon and nitrogen atoms caused by the interaction between paramagnetic iron 3d and porphyrin molecular orbitals. This review describes how the half‐occupied iron 3d orbitals such as dπ(dxz, dyz), dxy, d z 2, and d x 2‐ y 2 interact with a specific porphyrin molecular orbital and affect the 1H and 13C NMR chemical shifts in planar, ruffled, saddled, and domed complexes. Revealing the relationship between the orbital interactions and NMR chemical shifts is quite important to determine the fine electronic structures of synthetic iron porphyrin complexes as well as naturally occurring heme proteins.
This review describes how the half‐occupied iron 3d orbitals such as dπ(dxz, dyz), dxy, d z 2, and d x 2‐ y 2 interact with a specific porphyrin molecular orbital and affect the 1H and 13C NMR chemical shifts in planar, ruffled, saddled, and domed complexes.</description><subject>13C NMR</subject><subject>1H NMR</subject><subject>Cation radical</subject><subject>Deformed porphyrin</subject><subject>Electronic structure</subject><subject>Iron porphyrin</subject><subject>NMR</subject><subject>Nuclear magnetic resonance</subject><subject>Orbital interactions</subject><subject>Spin state</subject><issn>0009-4536</issn><issn>2192-6549</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><recordid>eNqFkDtPwzAUhS0EEuWxMltiTrEd5-ERwquo0KpUYrSc5BpcEqfYKdB_j6siYGO60tH3nSsdhE4oGVJC2NmiqvyQEcoI4RnfQQNGBYvShItdNCCEiIgncbqPDrxfBCRmiRig9h561UTTzi1f1s5YPHGlCQke2R6cqnrTWY9DPlVOterZQm8qPHKdxUXXLhv4BI9v1buxz3jaKKscVrbGl6A710KNf4tnATlCe1o1Ho6_7yGaX1_Ni9toPLkZFefjqOKM8kioWok6JcBoptK4hkRzDYLmScqBKZ3ovARRppXOc8rLMq3rUrMaNgGjND5Ep9vapeveVuB7uehWzoaPkoaKsEsuskANt1TlOu8daLl0plVuLSmRm0XlZlH5s2gQxFb4MA2s_6HlXVE8_nWjrWt8D58_rnKvMs3iLJFPDzdSME4v2OVMivgLi--LPA</recordid><startdate>201301</startdate><enddate>201301</enddate><creator>Nakamura, Mikio</creator><creator>Ikezaki, Akira</creator><creator>Takahashi, Masashi</creator><general>WILEY-VCH Verlag</general><general>WILEY‐VCH Verlag</general><general>Wiley Subscription Services, Inc</general><scope>BSCLL</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>201301</creationdate><title>Metal-Porphyrin Orbital Interactions in Paramagnetic Iron Complexes Having Planar and Deformed Porphyrin Ring</title><author>Nakamura, Mikio ; Ikezaki, Akira ; Takahashi, Masashi</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c4214-9ada9d60e217a63de5f4fe918564e2af5f8be9b6cf8814bb6ddbf2de6cf82113</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>13C NMR</topic><topic>1H NMR</topic><topic>Cation radical</topic><topic>Deformed porphyrin</topic><topic>Electronic structure</topic><topic>Iron porphyrin</topic><topic>NMR</topic><topic>Nuclear magnetic resonance</topic><topic>Orbital interactions</topic><topic>Spin state</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Nakamura, Mikio</creatorcontrib><creatorcontrib>Ikezaki, Akira</creatorcontrib><creatorcontrib>Takahashi, Masashi</creatorcontrib><collection>Istex</collection><collection>CrossRef</collection><jtitle>Journal of the Chinese Chemical Society (Taipei)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Nakamura, Mikio</au><au>Ikezaki, Akira</au><au>Takahashi, Masashi</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Metal-Porphyrin Orbital Interactions in Paramagnetic Iron Complexes Having Planar and Deformed Porphyrin Ring</atitle><jtitle>Journal of the Chinese Chemical Society (Taipei)</jtitle><addtitle>Jnl Chinese Chemical Soc</addtitle><date>2013-01</date><risdate>2013</risdate><volume>60</volume><issue>1</issue><spage>9</spage><epage>21</epage><pages>9-21</pages><issn>0009-4536</issn><eissn>2192-6549</eissn><abstract>1H and 13C NMR chemical shifts of iron porphyrin complexes are determined mainly by the spin densities at the peripheral carbon and nitrogen atoms caused by the interaction between paramagnetic iron 3d and porphyrin molecular orbitals. This review describes how the half‐occupied iron 3d orbitals such as dπ(dxz, dyz), dxy, d z 2, and d x 2‐ y 2 interact with a specific porphyrin molecular orbital and affect the 1H and 13C NMR chemical shifts in planar, ruffled, saddled, and domed complexes. Revealing the relationship between the orbital interactions and NMR chemical shifts is quite important to determine the fine electronic structures of synthetic iron porphyrin complexes as well as naturally occurring heme proteins.
This review describes how the half‐occupied iron 3d orbitals such as dπ(dxz, dyz), dxy, d z 2, and d x 2‐ y 2 interact with a specific porphyrin molecular orbital and affect the 1H and 13C NMR chemical shifts in planar, ruffled, saddled, and domed complexes.</abstract><cop>Weinheim</cop><pub>WILEY-VCH Verlag</pub><doi>10.1002/jccs.201200474</doi><tpages>13</tpages></addata></record> |
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| subjects | 13C NMR 1H NMR Cation radical Deformed porphyrin Electronic structure Iron porphyrin NMR Nuclear magnetic resonance Orbital interactions Spin state |
| title | Metal-Porphyrin Orbital Interactions in Paramagnetic Iron Complexes Having Planar and Deformed Porphyrin Ring |
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