A computational study of Grubbs-type catalysts: Structure and application in the degenerate metathesis of ethylene
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| Title: | A computational study of Grubbs-type catalysts: Structure and application in the degenerate metathesis of ethylene |
|---|---|
| Authors: | Sabbagh, Ingrid T.1, Kaye, Perry T. p.kaye@ru.ac.za |
| Source: | Journal of Molecular Structure: THEOCHEM. Apr2006, Vol. 763 Issue 1-3, p37-42. 6p. |
| Subjects: | Density functionals, Chemical reactions, Ethylene, Quantum theory |
| Abstract: | Abstract: The ground-state geometries of the first-generation Grubbs pre-catalyst and its active monophosphine derivative have been explored at the molecular mechanics (MM), semi-empirical (SE) and density functional (DFT) levels; the theoretical data for the pre-catalyst have also been compared with the corresponding dimensions of known crystalline analogues. DFT studies of the ligand-dissociation energies for the first- and second-generation Grubbs pre-catalysts and the degenerate metathesis of ethylene using a truncated model of the first-generation catalyst have been undertaken and the results compared with available data. Transition states have been located for each step of the metathesis reaction and the calculated free energies of activation afford new insights into the rate-determining processes. [Copyright &y& Elsevier] |
| Copyright of Journal of Molecular Structure: THEOCHEM is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 20820448 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: A computational study of Grubbs-type catalysts: Structure and application in the degenerate metathesis of ethylene – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Sabbagh%2C+Ingrid+T%2E%22">Sabbagh, Ingrid T.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Kaye%2C+Perry+T%2E%22">Kaye, Perry T.</searchLink><i> p.kaye@ru.ac.za</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Structure%3A+THEOCHEM%22">Journal of Molecular Structure: THEOCHEM</searchLink>. Apr2006, Vol. 763 Issue 1-3, p37-42. 6p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+reactions%22">Chemical reactions</searchLink><br /><searchLink fieldCode="DE" term="%22Ethylene%22">Ethylene</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+theory%22">Quantum theory</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Abstract: The ground-state geometries of the first-generation Grubbs pre-catalyst and its active monophosphine derivative have been explored at the molecular mechanics (MM), semi-empirical (SE) and density functional (DFT) levels; the theoretical data for the pre-catalyst have also been compared with the corresponding dimensions of known crystalline analogues. DFT studies of the ligand-dissociation energies for the first- and second-generation Grubbs pre-catalysts and the degenerate metathesis of ethylene using a truncated model of the first-generation catalyst have been undertaken and the results compared with available data. Transition states have been located for each step of the metathesis reaction and the calculated free energies of activation afford new insights into the rate-determining processes. [Copyright &y& Elsevier] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Molecular Structure: THEOCHEM is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=20820448 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.theochem.2006.01.014 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 6 StartPage: 37 Subjects: – SubjectFull: Density functionals Type: general – SubjectFull: Chemical reactions Type: general – SubjectFull: Ethylene Type: general – SubjectFull: Quantum theory Type: general Titles: – TitleFull: A computational study of Grubbs-type catalysts: Structure and application in the degenerate metathesis of ethylene Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Sabbagh, Ingrid T. – PersonEntity: Name: NameFull: Kaye, Perry T. IsPartOfRelationships: – BibEntity: Dates: – D: 28 M: 04 Text: Apr2006 Type: published Y: 2006 Identifiers: – Type: issn-print Value: 01661280 Numbering: – Type: volume Value: 763 – Type: issue Value: 1-3 Titles: – TitleFull: Journal of Molecular Structure: THEOCHEM Type: main |
| ResultId | 1 |
