Photochemical isomerization of N-heterocyclic carbene ruthenium hydride complexes : In situ photolysis, parahydrogen, and computational studies
Ampt, K. A. M., Burling, S., Donald, S. M. A., Douglas, S., Duckett, S. B., Macgregor, S. A., Perutz, R. N. and Whittlesey, M. K., 2006. Photochemical isomerization of N-heterocyclic carbene ruthenium hydride complexes : In situ photolysis, parahydrogen, and computational studies. Journal of the American Chemical Society, 128 (23), pp. 7452-7453.
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Low-temp. UV irradn. of the N-heterocyclic carbene complex Ru(IEt2Me2)(PPh3)2(CO)H2 (IEt2Me2 = 1,3-diethyl-1,3-dihydro-4,5-dimethyl-2H-imidazol-2-ylidene) leads to a remarkable photoisomerization reaction. By combining in situ photolysis and parahydrogen expts. to characterize the ultimate photoproducts and DFT calcns. to interrogate the structures of the key 16-electron intermediates, the importance of both PPh3 and H2 loss pathways was established.
|Creators||Ampt, K. A. M., Burling, S., Donald, S. M. A., Douglas, S., Duckett, S. B., Macgregor, S. A., Perutz, R. N. and Whittlesey, M. K.|
|Uncontrolled Keywords||zero point energy (in situ photolysis, potential energy surface, in situ photolysis, nonpreparative), heterocyclic carbene ruthenium carbonyl hydrido phosphine photoisomerization kinetics mechanism, of ruthenium heterocyclic-carbene carbonyl hydrido phosphine isomeric complexes and photoisomerization intermediates), parahydrogen, proc (pr, engineering or chemical process), total energy, density functional theory, unclassified), fmu (formation, isomerization, prp (properties), form (formation, and computational studies of photochem. isomerization of n-heterocyclic-carbene ruthenium carbonyl hydride phosphine complex), rct (reactant), prep (preparation), isomerization kinetics (photoisomerization, ruthenium imidazolinylidene carbonyl hydrido phosphine photoisomerization mechanism expt theory, pep (physical, cps (chemical process), carbene complexes role, molecular structure (optimized, spn (synthetic preparation)|
|Departments||Faculty of Science > Chemistry|
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