Ab Initio Energy Calculations and Macroscopic Rate Modeling of Hydroformylation of Higher Alkenes by Rh-Based Catalyst

• Main Authors: Shaharun, Maizatul Shima, B.K., Dutta, H., Mukhtar
• Format: Citation Index Journal
• Published: Wiley Subscription Services Inc. 2009
• Subjects: QD Chemistry
• Online Access: http://eprints.utp.edu.my/2486/1/AIChE_J_Proof_July_12.pdf; http://eprints.utp.edu.my/2486/2/AIChE_J_Proof_July_12.pdf; http://www.interscience.wiley.com; http://eprints.utp.edu.my/2486/

Ab initio quantum chemical computations have been done to determine the energetics and reaction pathways of hydroformylation of higher alkenes using a rhodium complex homogeneous catalyst. Calculation of fragments of the potential energy surfaces of the HRh(CO)(PPh3)3-catalyzed hydroformylation o...