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- W2903373910 abstract "The first turnover event of an olefin metathesis reaction using a new family of homogenous Ru-based catalysts bearing modified indenylidene ligands has been investigated, using methoxyethylene as a substrate. The study is carried out by means of density functional theory (DFT). The indenylidene ligands are decorated with ortho-methyl and isopropyl groups at both ortho positions of their phenyl ring. DFT results highlight the more sterically demanding indenylidenes have to undergo a more exothermic first phosphine dissociation step. Overall, the study emphasises advantages of increased steric hindrance in promoting the phosphine release, and the relative stability of the corresponding metallacycle over classical ylidene ligands. Mayer bond orders and steric maps provide structural reasons for these effects, whereas NICS aromaticity and conceptual DFT confirm that the electronic parameters do not play a significant role." @default.
- W2903373910 created "2018-12-11" @default.
- W2903373910 creator A5053222658 @default.
- W2903373910 creator A5060095091 @default.
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- W2903373910 creator A5091859825 @default.
- W2903373910 date "2018-11-30" @default.
- W2903373910 modified "2023-10-14" @default.
- W2903373910 title "The activity of indenylidene derivatives in olefin metathesis catalysts" @default.
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- W2903373910 doi "https://doi.org/10.3762/bjoc.14.275" @default.
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- W2903373910 hasPublicationYear "2018" @default.
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