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- Publisher Website: 10.1016/j.comptc.2010.10.039
- Scopus: eid_2-s2.0-84962346058
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Article: Computational interpretation of the stereoselectivity for a dirhodium tetracarboxylate-catalyzed amidation reaction
| Title | Computational interpretation of the stereoselectivity for a dirhodium tetracarboxylate-catalyzed amidation reaction |
|---|---|
| Authors | |
| Keywords | C-H bond amidation Reaction mechanism Product selectivity Density functional calculation |
| Issue Date | 2011 |
| Publisher | Elsevier BV. The Journal's web site is located at http://www.elsevier.com/wps/find/journaldescription.cws_home/724323/description#description |
| Citation | Computational and Theoretical Chemistry, 2011, v. 963 n. 2-3, p. 284-289 How to Cite? |
| Abstract | A catalytic cycle of a dirhodium tetracarboxylate (diRh) catalyzed intramolecular amidation reaction was investigated with density functional calculations, and the stereoselectivity of the amidation product was successfully interpreted. The product selectivity was calculated from the free energy of activations for four different reaction pathways. The pathway that forms cis-stereomer on the singlet potential energy surface has the lowest free energy of activation in the four pathways examined. The results may provide deeper insight into transition-metal catalyzed Csingle bondN bond formation reactions, as well as help synthetic chemists better design/select the catalyst ligands and the reactant substrates for this type of reaction. |
| Persistent Identifier | http://hdl.handle.net/10722/209234 |
| ISSN | 2021 Impact Factor: 2.292 2020 SCImago Journal Rankings: 0.406 |
| ISI Accession Number ID |
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Lin, XF | - |
| dc.contributor.author | Sun, J | - |
| dc.contributor.author | Xi, YY | - |
| dc.contributor.author | Pang, B | - |
| dc.date.accessioned | 2015-04-13T08:59:59Z | - |
| dc.date.available | 2015-04-13T08:59:59Z | - |
| dc.date.issued | 2011 | - |
| dc.identifier.citation | Computational and Theoretical Chemistry, 2011, v. 963 n. 2-3, p. 284-289 | - |
| dc.identifier.issn | 2210-271X | - |
| dc.identifier.uri | http://hdl.handle.net/10722/209234 | - |
| dc.description.abstract | A catalytic cycle of a dirhodium tetracarboxylate (diRh) catalyzed intramolecular amidation reaction was investigated with density functional calculations, and the stereoselectivity of the amidation product was successfully interpreted. The product selectivity was calculated from the free energy of activations for four different reaction pathways. The pathway that forms cis-stereomer on the singlet potential energy surface has the lowest free energy of activation in the four pathways examined. The results may provide deeper insight into transition-metal catalyzed Csingle bondN bond formation reactions, as well as help synthetic chemists better design/select the catalyst ligands and the reactant substrates for this type of reaction. | - |
| dc.language | eng | - |
| dc.publisher | Elsevier BV. The Journal's web site is located at http://www.elsevier.com/wps/find/journaldescription.cws_home/724323/description#description | - |
| dc.relation.ispartof | Computational and Theoretical Chemistry | - |
| dc.rights | NOTICE: this is the author’s version of a work that was accepted for publication in [Journal title]. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in PUBLICATION, [VOL#, ISSUE#, (DATE)] DOI# | - |
| dc.subject | C-H bond amidation | - |
| dc.subject | Reaction mechanism | - |
| dc.subject | Product selectivity | - |
| dc.subject | Density functional calculation | - |
| dc.title | Computational interpretation of the stereoselectivity for a dirhodium tetracarboxylate-catalyzed amidation reaction | - |
| dc.type | Article | - |
| dc.identifier.email | Sun, J: sunj@hku.hk | - |
| dc.identifier.doi | 10.1016/j.comptc.2010.10.039 | - |
| dc.identifier.scopus | eid_2-s2.0-84962346058 | - |
| dc.identifier.hkuros | 194676 | - |
| dc.identifier.volume | 963 | - |
| dc.identifier.issue | 2-3 | - |
| dc.identifier.spage | 284 | - |
| dc.identifier.epage | 289 | - |
| dc.identifier.isi | WOS:000288834500007 | - |
| dc.publisher.place | Netherlands | - |
| dc.identifier.issnl | 2210-271X | - |