Mechanism of methylacetylene bisselenation catalyzed by palladium complex from density functional study
Copyright © 2010 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 32(2011), 6 vom: 30. Apr., Seite 1170-7 |
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| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2011
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Alkynes Organometallic Compounds Selenium Compounds methylacetylene 086L40ET1B Palladium 5TWQ1V240M Carbon Monoxide 7U1EE4V452 |
| Zusammenfassung: | Copyright © 2010 Wiley Periodicals, Inc. The reaction mechanism of Pd(0)-catalyzed methylacetylene bisselenation reaction is investigated by using the density functional method. The overall reaction mechanism involves the oxidative addition, insertion, and reductive elimination steps. The regioselectivity has been investigated for the methylacetylene insertion into Pd-Se bond of both cis and trans palladium complexes. It is found that the methylacetylene insertion into Pd-Se bond of the trans palladium complex using the substituted carbon atom attached to selenyl group is preferred among the four pathways of methylacetylene insertion processes. The electronic mechanisms on the methylacetylene insertion into Pd-Se bond are discussed in terms of the Frontier molecular orbital interactions. In addition, the influence of carbon monoxide on methylacetylene bisselenation was studied and found that the methylacetylene coordination and insertion into Pd-Se bond take place first generating the Pd-C bond, followed by CO insertion into the Pd-C bond |
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| Beschreibung: | Date Completed 14.06.2011 Date Revised 19.11.2015 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21700 |