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Article: Structure and dynamics of the Cr(CO)3 complexes of triquinacene and dimethylenecyclobutene by hartree-fock and density functional methods
Title | Structure and dynamics of the Cr(CO)<inf>3</inf> complexes of triquinacene and dimethylenecyclobutene by hartree-fock and density functional methods |
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Authors | |
Issue Date | 1996 |
Citation | Journal of Physical Chemistry, 1996, v. 100, n. 15, p. 6111-6115 How to Cite? |
Abstract | Combined perturbation MO, ab initio, and experimental investigations are employed in the study of (dimethylenecyclobutene)chromium tricarbonyl and triquinacenechromium tricarbonyl. Reasonable structural trends are obtained from a variety of computational methods; however, hybrid HF/DFT methods using sufficiently large basis sets offer the most accurate results in comparison to experiment. Although substantial barriers to rotation about the metal-arene bond are predicted for both, neither barrier is high enough to restrict the dynamics to the degree where atropisomerism at the laboratory time scale would be possible. © 1996 American Chemical Society. |
Persistent Identifier | http://hdl.handle.net/10722/341002 |
ISSN | |
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.date.accessioned | 2024-03-13T08:39:22Z | - |
dc.date.available | 2024-03-13T08:39:22Z | - |
dc.date.issued | 1996 | - |
dc.identifier.citation | Journal of Physical Chemistry, 1996, v. 100, n. 15, p. 6111-6115 | - |
dc.identifier.issn | 0022-3654 | - |
dc.identifier.uri | http://hdl.handle.net/10722/341002 | - |
dc.description.abstract | Combined perturbation MO, ab initio, and experimental investigations are employed in the study of (dimethylenecyclobutene)chromium tricarbonyl and triquinacenechromium tricarbonyl. Reasonable structural trends are obtained from a variety of computational methods; however, hybrid HF/DFT methods using sufficiently large basis sets offer the most accurate results in comparison to experiment. Although substantial barriers to rotation about the metal-arene bond are predicted for both, neither barrier is high enough to restrict the dynamics to the degree where atropisomerism at the laboratory time scale would be possible. © 1996 American Chemical Society. | - |
dc.language | eng | - |
dc.relation.ispartof | Journal of Physical Chemistry | - |
dc.title | Structure and dynamics of the Cr(CO)<inf>3</inf> complexes of triquinacene and dimethylenecyclobutene by hartree-fock and density functional methods | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1021/jp9527517 | - |
dc.identifier.scopus | eid_2-s2.0-0030124928 | - |
dc.identifier.volume | 100 | - |
dc.identifier.issue | 15 | - |
dc.identifier.spage | 6111 | - |
dc.identifier.epage | 6115 | - |
dc.identifier.isi | WOS:A1996UE69500017 | - |