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Abstract
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.
Original language | English |
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Pages (from-to) | 13087-13094 |
Number of pages | 8 |
Journal | Chemistry - A European Journal |
Volume | 17 |
Issue number | 46 |
Early online date | 4 Oct 2011 |
DOIs | |
Publication status | Published - 11 Nov 2011 |
Keywords
- thermodynamics
- homogeneous catalysis
- cycloalkenes
- metathesis
- ring closure
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Dive into the research topics of 'Why is RCM favoured over dimerisation? Predicting and estimating thermodynamic effective molarities by solution experiments and electronic structure calculations'. Together they form a unique fingerprint.Projects
- 2 Finished
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Quantifying the Interplay of Structure and Reactivity in Ring Closing Metathesis (QuIStRiC)
Percy, J.
EPSRC (Engineering and Physical Sciences Research Council)
1/04/09 → 31/07/12
Project: Research