Why is RCM favoured over dimerisation? Predicting and estimating thermodynamic effective molarities by solution experiments and electronic structure calculations
Nelson, David and Ashworth, Ian W. and Hillier, Ian H. and Kyne, Sara H and Pandian, Shanthi and Parkinson, John A and Percy, Jonathan M and Rinaudo, Giuseppe and Vincent, Mark A. (2011) Why is RCM favoured over dimerisation? Predicting and estimating thermodynamic effective molarities by solution experiments and electronic structure calculations. Chemistry - A European Journal, 17 (46). pp. 13087-13094. ISSN 1521-3765 (https://doi.org/10.1002/chem.201101662)
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The thermodynamic effective molarities of a series of simple cycloalkenes, synthesised from ,ω-dienes by reaction with Grubbs’ second generation precatalyst, have been evaluated. Effective molarities were measured from a series of small scale metathesis reactions and agreed well with empirical predictions derived from the number of rotors and the product ring strain. The use of electronic structure calculations (at the M06-L/6-311G** level of theory) was explored for predicting thermodynamic effective molarities in ring-closing metathesis. However, it was found that it was necessary to apply a correction to DFT-derived free energies to account for the entropic effects of solvation.
ORCID iDs
Nelson, David ORCID: https://orcid.org/0000-0002-9461-5182, Ashworth, Ian W., Hillier, Ian H., Kyne, Sara H, Pandian, Shanthi, Parkinson, John A ORCID: https://orcid.org/0000-0003-4270-6135, Percy, Jonathan M ORCID: https://orcid.org/0000-0001-8636-2704, Rinaudo, Giuseppe and Vincent, Mark A.;-
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Item type: Article ID code: 89454 Dates: DateEvent11 November 2011Published4 October 2011Published OnlineSubjects: Science > Chemistry Department: Faculty of Science > Pure and Applied Chemistry Depositing user: Pure Administrator Date deposited: 04 Jun 2024 01:19 Last modified: 11 Nov 2024 09:58 Related URLs: URI: https://strathprints.strath.ac.uk/id/eprint/89454