Ab initio energy calculations and macroscopic rate modeling of hydroformylation of higher alkenes by Rh-based catalyst

• Main Authors: M.S., Shaharun, H., Mukhtar, B.K., Dutta
• Format: Citation Index Journal
• Published: 2009
• Subjects: TP Chemical technology
• Online Access: http://eprints.utp.edu.my/234/1/paper.pdf; http://www.scopus.com/inward/record.url?eid=2-s2.0-72149089349&partnerID=40&md5=a8b196c2afa18236ba346512711c55be; http://eprints.utp.edu.my/234/
• Institution: Universiti Teknologi Petronas

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)<sub>...