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• W2034233285 startingPage "1507" @default.
• W2034233285 abstract "Abstract By using cost‐efficient density functional theory accounting for dispersion in combination with an implicit solvent model, for the first time it has been possible to reproduce activation Gibbs free energies for phosphane dissociation from the Grubbs ruthenium olefin metathesis precatalysts in solution with good accuracy (mean unsigned error compared to experiment <2.5 kcal mol –1 ). The barrier is calculated to be in the range 17.8–25.7 kcal mol –1 for a set of nine catalysts, and is found to be located at intermediate Ru–P distances (ca. 4 Å). The agreement with the experimental activation parameters is gratifying and suggests that the calculations may give insight into these reactions and, in particular, offer resolution as to the individual components of the barriers. The forward (dissociation) barriers are much higher than the corresponding reaction free energies and the reverse reaction, phosphane binding, is associated with a significant barrier (13.2–15.6 kcal mol –1 ). The latter barrier mainly arises from loss of entropy and solute–solvent dispersion interactions for the two fragments prior to Ru–P bond formation. Moreover, the fact that the barrier to phosphane binding is so significant means that the reaction free energy of phosphane dissociation cannot be taken to be identical or similar to the forward barrier, as has occasionally been assumed in earlier studies." @default.
• W2034233285 created "2016-06-24" @default.
• W2034233285 creator A5014831578 @default.
• W2034233285 creator A5048565832 @default.
• W2034233285 creator A5062947499 @default.
• W2034233285 creator A5066344973 @default.
• W2034233285 date "2011-12-21" @default.
• W2034233285 modified "2023-09-25" @default.
• W2034233285 title "The Nature of the Barrier to Phosphane Dissociation from Grubbs Olefin Metathesis Catalysts" @default.
• W2034233285 cites W1963688013 @default.
• W2034233285 cites W1963737263 @default.
• W2034233285 cites W1963818903 @default.
• W2034233285 cites W1964253971 @default.
• W2034233285 cites W1964801890 @default.
• W2034233285 cites W1966792574 @default.
• W2034233285 cites W1966902779 @default.
• W2034233285 cites W1967225771 @default.
• W2034233285 cites W1968667208 @default.
• W2034233285 cites W1971320547 @default.
• W2034233285 cites W1981368803 @default.
• W2034233285 cites W1981872991 @default.
• W2034233285 cites W1984614201 @default.
• W2034233285 cites W1988949293 @default.
• W2034233285 cites W1992173555 @default.
• W2034233285 cites W1993007154 @default.
• W2034233285 cites W1994253622 @default.
• W2034233285 cites W1994356710 @default.
• W2034233285 cites W1995794402 @default.
• W2034233285 cites W1996730574 @default.
• W2034233285 cites W1996846370 @default.
• W2034233285 cites W1997151511 @default.
• W2034233285 cites W1997764563 @default.
• W2034233285 cites W1999132213 @default.
• W2034233285 cites W2001693653 @default.
• W2034233285 cites W2006700420 @default.
• W2034233285 cites W2007045536 @default.
• W2034233285 cites W2009441924 @default.
• W2034233285 cites W2009955424 @default.
• W2034233285 cites W2010550597 @default.
• W2034233285 cites W2012893194 @default.
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• W2034233285 cites W2022974342 @default.
• W2034233285 cites W2023271753 @default.
• W2034233285 cites W2023817726 @default.
• W2034233285 cites W2028632252 @default.
• W2034233285 cites W2028993363 @default.
• W2034233285 cites W2030833223 @default.
• W2034233285 cites W2033950298 @default.
• W2034233285 cites W2037415406 @default.
• W2034233285 cites W2043327592 @default.
• W2034233285 cites W2044591029 @default.
• W2034233285 cites W2044940178 @default.
• W2034233285 cites W2046985407 @default.
• W2034233285 cites W2048207742 @default.
• W2034233285 cites W2051707493 @default.
• W2034233285 cites W2054704030 @default.
• W2034233285 cites W2061808215 @default.
• W2034233285 cites W2062745494 @default.
• W2034233285 cites W2069006374 @default.
• W2034233285 cites W2074403861 @default.
• W2034233285 cites W2081588552 @default.
• W2034233285 cites W2086957099 @default.
• W2034233285 cites W2089440291 @default.
• W2034233285 cites W2090359434 @default.
• W2034233285 cites W2095076482 @default.
• W2034233285 cites W2104904880 @default.
• W2034233285 cites W2131537503 @default.
• W2034233285 cites W2133621311 @default.
• W2034233285 cites W2143981217 @default.
• W2034233285 cites W2148941593 @default.
• W2034233285 cites W2150195378 @default.
• W2034233285 cites W2150697053 @default.
• W2034233285 cites W2151220474 @default.
• W2034233285 cites W2153453827 @default.
• W2034233285 cites W2153941652 @default.
• W2034233285 cites W2154549088 @default.
• W2034233285 cites W2160744209 @default.
• W2034233285 cites W2329694797 @default.
• W2034233285 cites W2554385772 @default.
• W2034233285 cites W3105938624 @default.
• W2034233285 cites W4240035468 @default.
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• W2034233285 doi "https://doi.org/10.1002/ejic.201100932" @default.
• W2034233285 hasPublicationYear "2011" @default.
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