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Article: Structure and dynamics in unsymmetrically substituted five‐coordinate iridacyclopentadiene complexes
Title | Structure and dynamics in unsymmetrically substituted five‐coordinate iridacyclopentadiene complexes |
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Authors | |
Keywords | computation dynamics hydrido iridacyclopentadiene metallacyclopentadiene |
Issue Date | 2015 |
Citation | Journal of Physical Organic Chemistry, 2015, v. 28, n. 3, p. 199-202 How to Cite? |
Abstract | The structure and dynamics of five‐coordinate iridacyclopentadiene–chlorido and –hydrido complexes of the form [(PH3)2Ir(CY = CYCY′ = CY′)X] (X = Cl or H and Y = F and/or H) are investigated by M06‐2X/Def2‐TZVPP density functional theory computation. For the symmetrically substituted ring systems (Y = Y′ = H and Y = Y′ = F) the minimum energy chlorido structures are Y‐shaped trigonal bipyramids; whereas the hydrido complexes favor a T‐structure. Both the symmetrically and unsymmetrically (Y = H, Y′ = F) substituted hydrido complexes exhibit double well potentials for the hydrido ligand wag motion within the metallacycle ring plane, the depths of the well depending on the degree of steric, and electronic interactions within the particular constitutional isomer. Copyright © 2014 John Wiley & Sons, Ltd. |
Persistent Identifier | http://hdl.handle.net/10722/341215 |
ISSN | 2023 Impact Factor: 1.9 2023 SCImago Journal Rankings: 0.335 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Baldridge, Kim K. | - |
dc.contributor.author | Siegel, Jay S. | - |
dc.contributor.author | O'Connor, Joseph M. | - |
dc.date.accessioned | 2024-03-13T08:41:04Z | - |
dc.date.available | 2024-03-13T08:41:04Z | - |
dc.date.issued | 2015 | - |
dc.identifier.citation | Journal of Physical Organic Chemistry, 2015, v. 28, n. 3, p. 199-202 | - |
dc.identifier.issn | 0894-3230 | - |
dc.identifier.uri | http://hdl.handle.net/10722/341215 | - |
dc.description.abstract | The structure and dynamics of five‐coordinate iridacyclopentadiene–chlorido and –hydrido complexes of the form [(PH3)2Ir(CY = CYCY′ = CY′)X] (X = Cl or H and Y = F and/or H) are investigated by M06‐2X/Def2‐TZVPP density functional theory computation. For the symmetrically substituted ring systems (Y = Y′ = H and Y = Y′ = F) the minimum energy chlorido structures are Y‐shaped trigonal bipyramids; whereas the hydrido complexes favor a T‐structure. Both the symmetrically and unsymmetrically (Y = H, Y′ = F) substituted hydrido complexes exhibit double well potentials for the hydrido ligand wag motion within the metallacycle ring plane, the depths of the well depending on the degree of steric, and electronic interactions within the particular constitutional isomer. Copyright © 2014 John Wiley & Sons, Ltd. | - |
dc.language | eng | - |
dc.relation.ispartof | Journal of Physical Organic Chemistry | - |
dc.subject | computation | - |
dc.subject | dynamics | - |
dc.subject | hydrido | - |
dc.subject | iridacyclopentadiene | - |
dc.subject | metallacyclopentadiene | - |
dc.title | Structure and dynamics in unsymmetrically substituted five‐coordinate iridacyclopentadiene complexes | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1002/poc.3356 | - |
dc.identifier.scopus | eid_2-s2.0-85027956190 | - |
dc.identifier.volume | 28 | - |
dc.identifier.issue | 3 | - |
dc.identifier.spage | 199 | - |
dc.identifier.epage | 202 | - |
dc.identifier.eissn | 1099-1395 | - |
dc.identifier.isi | WOS:000350470300006 | - |