Computational aspects of hydroformylation

Abstract

The influence of transition metal complexes as catalysts upon the activity and selectivity of hydroformylation reactions has been extensively investigated during the last decades. Nowadays computational chemistry is an indispensable tool for elucidation of reaction mechanisms and for understanding the various aspects which govern the outcome of catalytic reactions. This review attempts to survey the recent literature concerning computational studies on hydroformylation and theoretical coordination chemistry results related to hydroformylation.

Expeditious Preparation of Open‐Cage Fullerenes by Rhodium(I)‐Catalyzed [2+2+2] Cycloaddition of Diynes and C60: An Experimental and Theoretical Study

“…Moreover, the tolyl groups of the catalyst were substituted by methyl groups, as it is generally accepted that PMe 3 is ab etter model of PPh 3 than PH 3 . [17] Finally,the naphthalene moieties were modeled by benzene units (ligand P9,s ee inset of Figure 2). Because it is likely that the reduction considered in our modelsd oes not affect critically their chemical behavior,w ea re confidentt hat the conclusions reached with our model systems shouldb es till valid for the real systems.…”

Az ón(II)-halogenidek koordinációs kémiájának jelentősége a platinakatalizált hidroformilezési reakcióban

“…A hidroformilezéssel kapcsolatos eredményeket az utóbbi idõszakban is számos összefoglaló tanulmány dolgozta fel, ezek közül csak az alternatív fémeket, 11 az iparilag jelentõs alkalmazásokat, 12 és a hidroformilezéssel kapcsolatos elméleti számításokat 13 összegyûjtõ munkákat emeljük itt ki.…”

Computational Modelling of Selectivity in Cobalt‐Catalyzed Propene Hydroformylation

“…Cobalt‐ and rhodium‐catalyzed alkene hydroformylation have already been the subject of extensive computational studies . There have also been many computational endeavors to explore the potential energy surface (PES) of this catalytic reaction, even with automated methods .…”

“…Cobalt-and rhodium-catalyzed alkene hydroformylation have already been the subject of extensive computational studies. [5] There have also been many computational endeavors to explore the potential energy surface( PES) of this catalytic reaction, [6] even with automated methods. [7] The presentc ontribution builds on ap reviousi nvestigation from our group,i n which ac atalytic pathway leading to the main linear product, as well as competinga lkeneh ydrogenation, was explored, [8] on the basis of the mechanism proposed by Heck and Breslow.…”