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Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalysed by unmodified rhodium catalysts (Articolo in rivista)
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- Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalysed by unmodified rhodium catalysts (Articolo in rivista) (literal)
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- 2011-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1007/s00894-010-0864-8 (literal)
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Giuliano Alagona, Raffaello Lazzaroni, Caterina Ghio (2011)
Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalysed by unmodified rhodium catalysts
in Journal of molecular modeling (Print); Springer-Verlag, Berlin Heidelberg (Germania)
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- Giuliano Alagona, Raffaello Lazzaroni, Caterina Ghio (literal)
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- Pubblicazione relativa alla \"plenary lecture\" tenuta da Caterina Ghio al congresso \"Modeling and Design of Molecular Materials\" (MDMM 2010), Wroclaw, Poland, July 4-8, 2010 (literal)
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- Published online: Nov. 3, 2010 - DOI: 10.1007/s00894-010-0864-8;
pubblicazione relativa alla \"plenary lecture\" tenuta da Caterina Ghio al congresso \"Modeling and Design of Molecular Materials\" (MDMM 2010), Wroclaw, Poland, July 4-8, 2010 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
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- Alagona G. e Ghio C., IPCF-CNR, UOS di Pisa, MML -
Lazzaroni R., DCCI, Università di Pisa (literal)
- Titolo
- Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalysed by unmodified rhodium catalysts (literal)
- Abstract
- The regio- and stereoselectivities of the hydroformylation reaction catalyzed by an unmodified Rh catalyst have been investigated at the B3P86/6-31G* level with Rh described by effective core potentials in the LANL2DZ valence basis set for a number of either mono- or (1,1-, 1,2-, 1,3-) di-substituted substrates and compared with a variety of earlier results of ours, supplemented with free energy results when not already available. The computational prediction of regio- and stereoselectivities in nonreversible hydroformylations carried out under mild reaction conditions is seemingly possible provided a careful conformational search for TS structures is carried out and all the low energy conformers are taken into account. The internal energy can be used to compute both the regio- and stereoselectivities in the hydroformylation of 1,1- and 1,3-substituted substrates with satisfactory results, whereas for 1,2-substituted substrates the regioselectivity determined from the internal energy is in good agreement with the experiment in the case of aliphatic olefins just for the lowest terms in the series (i.e. methyl and ethyl substituents), while the ratios are only qualitatively correct for the slightly bulkier iso-propyl and tert-butyl moieties. The theory/experiment agreement becomes decidedly better using the free energy differences instead. (literal)
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