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- W2022806435 abstract "Abstract The reactivity of the lithiated tert ‐butyloxiranyl anion has been studied by means of ab initio calculations at the CCSD(T)//MP2 level of theory. Four reaction paths have been studied (three ring‐opening reactions and one addition reaction). All extrema were located and characterised. The effects of solvation by one or two MeLi molecules were studied for each reaction path by reoptimising the various extrema. It was found that the addition reaction path becomes competitive when at least two MeLi molecules are taken into account. This shows the catalytic effect of alkyllithium on this reaction path. In no case could a free carbene be characterised as a reaction intermediate. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)" @default.
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- W2022806435 date "2008-08-27" @default.
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- W2022806435 title "Reactivity of (Mono-<i>tert</i>-butyloxiranyl)lithium: A Theoretical Ab Initio Study" @default.
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