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• W2052589620 abstract "Olefin metathesis is a type of chemical reaction with a wide range of applications. Despite intense study, the mechanism of this reaction and the effects of solvent are still poorly understood. The full RCM catalytic cycle of N-tosyldiallylamine and a Hoveyda–Grubbs catalyst were examined using density functional theory. We considered two different possibilities for the initiation step, and the pathway that included interconversion of the 14 electron structure was found to be the most stable. Important solvent influences were revealed using the PCM method, as the reaction was found to be much more favourable in all of the solvents studied herein. We did not detect any significant differences between the solvents considered by this approach, but we did find that dichloromethane and methanol are better than water for this reaction, as was expected. Classical Monte Carlo simulations of the solvation process revealed that water is a poor solvent, but solvation became better with addition of methanol. Also, the Monte Carlo simulations showed that dichloromethane is the best solvent of those analysed followed very closely by methanol." @default.
• W2052589620 created "2016-06-24" @default.
• W2052589620 creator A5024034287 @default.
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• W2052589620 date "2015-02-01" @default.
• W2052589620 modified "2023-09-25" @default.
• W2052589620 title "Ring closing metathesis by Hoveyda–Grubbs catalysts: A theoretical approach of some aspects of the initiation mechanism and the influence of solvent" @default.
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• W2052589620 doi "https://doi.org/10.1016/j.ica.2014.11.007" @default.
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