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• W1991478314 abstract "Quantum Mechanical calculations at the MP4(SDQ)//MP2 level of theory were carried out to investigate the energies and reaction mechanism for the propene (CH3–CHCH2) insertion reaction into the Rh–H bond, using the HRh(CO)3 as the catalytic species. Since the reaction may occur on the branched carbon or in the normal carbon, we investigated these two reaction pathways. The results show that the insertion in the branched carbon has an activation energy of 6.5 kcal/mol, and the activation energy for the reaction to take place at the normal carbon is 9.9 kcal/mol. These activation energies, together with the calculated relative energy of the metal-alkyl compounds formed after the insertion for these two pathways, shows that the branched carbon is the preferential site for the reaction to take place, generating branched metal-alkyl products, with a regioselectivity ratio (n:iso) of (16:84). The nature of the bonds on the reactants and intermediates found in both pathways were analyzed, using the MP2 wavefunction and are also discussed and comparisons with the previous results obtained for the phosphine-modified HRh(CO)(PH3)2 catalyst are made in order to understand the energetic changes that take place when CO ligands are replaced by phosphines." @default.
• W1991478314 created "2016-06-24" @default.
• W1991478314 creator A5010001606 @default.
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• W1991478314 date "2003-09-01" @default.
• W1991478314 modified "2023-09-25" @default.
• W1991478314 title "Regioselectivity in the interaction of rhodium hidridotricarbonyl with propene: a theoretical study" @default.
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• W1991478314 doi "https://doi.org/10.1016/s0166-1280(03)00369-5" @default.
• W1991478314 hasPublicationYear "2003" @default.
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