Pregled bibliografske jedinice broj: 81561
High-level Computational Study of the Site-, Facial- and Stereoselectivities for the Diels-Alder reaction between o-benzoquinone and Norbornadiene
High-level Computational Study of the Site-, Facial- and Stereoselectivities for the Diels-Alder reaction between o-benzoquinone and Norbornadiene // Molecules, 5 (2000), 1417-1428 (međunarodna recenzija, članak, znanstveni)
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Naslov
High-level Computational Study of the Site-, Facial- and Stereoselectivities for the Diels-Alder reaction between o-benzoquinone and Norbornadiene
Autori
Margetic, Davor ; Johnston, Martin R. ; Warrener, Ron N.,
Izvornik
Molecules (1420-3049) 5
(2000);
1417-1428
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
cycloaddition; inverse electron-demand; o-benzoquinones; ab initio; DFT calculations
Sažetak
Ab initio and DFT quantum chemical calculations have been applied to a study of the Diels-Alder reaction of o-benzoquinone as diene and norbornadiene as dienophile. Transition states for the different reactions are located and activation energies estimated. The prefered exo--facial selectivity and exo,endo-stereoselectivity exhibited in this cycloaddition are readily predicted using RHF/3-21G or higher levels of calculations. Differences between experimentally observed results and calculations may be explained by the postulation of a second, nonconcerted biradical mechanism leading to formation of hetero Diels-Alder products.
Izvorni jezik
Engleski
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
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