Pregled bibliografske jedinice broj: 82190
Diels-Alder Cycloadditions of 1, 3-Cyclohexadien-4, 5-diones (o-benzoquinones). Part II. A High Level Computational Study of their Stereospecificities
Diels-Alder Cycloadditions of 1, 3-Cyclohexadien-4, 5-diones (o-benzoquinones). Part II. A High Level Computational Study of their Stereospecificities, 2000. (ostalo).
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Naslov
Diels-Alder Cycloadditions of 1, 3-Cyclohexadien-4, 5-diones (o-benzoquinones). Part II. A High Level Computational Study of their Stereospecificities
Autori
Margetić, Davor ; Johnston, Martin R. ; Warrener, Ronald N.
Izvornik
Fourth International Electronic Conference on Synthetic Organic Chemistry (ECSOC-4), Paper No: A0058, http://www.unibas.ch/mdpi/ecsoc-4.htm, September 1-30. 2000, Editors: Thomas Wirth, C. Oliver Kappe, Eduard Felder, Ulf Diederichsen and Shu-Kun Lin, CD-R
Vrsta, podvrsta
Ostale vrste radova, ostalo
Godina
2000
Ključne riječi
calculations; DFT; abinitio; cycloadditions; Diels-Alder; norbornene
Sažetak
Ab initio and DFT quantum chemical calculations have been applied to a study of Diels-Alder reactions of o-benzoquinone as diene and norbornadiene as dienophile. Transition states for these reactions are located and activation energies estimated. The prefered exo- - facial selectivities and exo, endo- stereospecificities exhibited in these cycloadditions 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
