Identifikační kód |
RIV/61388955:_____/06:00049165 |
Název v anglickém jazyce |
Permanganate oxidation of alkenes. Substituent and solvent effects. Difficulties with MP2 calculations |
Druh |
J - Recenzovaný odborný článek (Jimp, Jsc a Jost) |
Poddruh |
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Jazyk |
eng - angličtina |
Obor - skupina |
C - Chemie |
Obor |
CF - Fyzikální chemie a teoretická chemie |
Rok uplatnění |
2006 |
Kód důvěrnosti údajů |
S - Úplné a pravdivé údaje o výsledku nepodléhající ochraně podle zvláštních právních předpisů. |
Počet výskytů výsledku |
1 |
Popis výsledku v anglickém jazyce |
The permanganate oxidation of alkenes has been studied both experimentally and computationally. Transition state structures were located for the reaction of permanganate ion with a variety of monosubstituted alkenes at the B3LYP/6-311++G** level. Although the calculated activation energy for the reaction with ethene was reasonable, the calculated effect of substituents, based on the energies of the reactants, was much larger than that experimentally found. This was shown to be due to the formation of anintermediate charge-dipole complex which led to the transition state. Reaction field calculations found the complex to disappear in a high dielectric constant medium, and the range of activation energies for the reaction in solution became quite small.MP2 calculations were carried out in order to have a comparison with the DFT results. MP2-MP4 gave unusual results for calculations on permanganate ion as well as chromate ion and iron tetraoxide. ... |
Klíčová slova oddělená středníkem |
density-functional theory; polarizable continuum model; fumaric acids |
Stránka www, na které se nachází výsledek |
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Odkaz na údaje z výzkumu |
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