Computational aspects of hydroformylation
نویسنده
چکیده
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.
منابع مشابه
CHEMOSELECTIVITY AND REGIOSELECTIVITY IN HYDROFORMYLATION The control of chemoselectivity is a fundamental concern in Rh-catalyzed hydroformylation
1 RHODIUM-CATALYZED STEREOSELECTIVE HYDROFORMYLATION Reported by Daniel Robbins October 16, 2008 INTRODUCTION Hydroformylation, the conversion of olefins into aldehydes through the addition of CO and H2, is an important industrial reaction that employs homogeneous catalysis by transition metals (Figure 1). Hydroformylation is a valuable reaction in organic chemistry because it produces aldehyde...
متن کاملThe Retro-Hydroformylation Reaction.
Hydroformylation, a reaction that adds carbon monoxide and dihydrogen across an unsaturated carbon-carbon multiple bond, has been widely employed in the chemical industry since its discovery in 1938. In contrast, the reverse reaction, retro-hydroformylation, has seldom been studied. The retro-hydroformylation reaction of an aldehyde into an alkene and synthesis gas (a mixture of carbon monoxide...
متن کاملHighly regioselective osmium-catalyzed hydroformylation.
The first highly regioselective and general osmium-catalyzed hydroformylation of olefins to aldehydes is reported. The combination of Os3(CO)12 and imidazoyl-substituted phosphine ligands allows n-selective (up to 99%) hydroformylation of bulk aliphatic as well as functional alkenes in good yields (64-87%).
متن کاملDevelopment of Heterogeneous Catalysts for Hydroformylation of 1-hexene in Supercritical Carbon Dioxide
The hydroformylation of alkenes is a major commercial process used for the production of oxygenated organic compounds. Commercial hydroformylation processes may produce significant quantities of waste material. When the hydroformylation reaction is performed using a homogeneous catalyst, an organic or aqueous solvent is employed and a significant effort must be expended to recover the catalyst ...
متن کاملAn automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis.
A novel computational method is proposed in this work for use in discovering reaction mechanisms and solving the kinetics of transition metal-catalyzed reactions. The method does not rely on either chemical intuition or assumed a priori mechanisms, and it works in a fully automated fashion. Its core is a procedure, recently developed by one of the authors, that combines accelerated direct dynam...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2014