Logo

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

Shaharun, Maizatul Shima and B.K., Dutta and H., Mukhtar (2009) Ab Initio Energy Calculations and Macroscopic Rate Modeling of Hydroformylation of Higher Alkenes by Rh-Based Catalyst. [Citation Index Journal]

[img] PDF - Published Version
Restricted to Registered users only

615Kb
[img] PDF - Published Version
Restricted to Registered users only

615Kb

Official URL: http://www.interscience.wiley.com

Abstract

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 of 1-decene, 1-dodecene, and styrene were performed by the restricted Hartree-Fock method at the second-order MØller-Plesset (MP2) level of perturbation theory and basis set of 6-31þþG(d,p). Geometrically optimized structures of the intermediates and transition states were identified. Three generalized rate models were developed on the basis of above reaction path analysis as well as experimental findings reported in the literature. The kinetic and equilibrium parameters of the models were estimated by nonlinear least square regression of available literature data. The model based on H2-oxidative addition fitted the data best; it predicts the conversion of all the alkenes quite satisfactorily with an average deviation of 7.6% and a maximum deviation of 13%.

Item Type:Citation Index Journal
Impact Factor:1.883(ISI Journal)
Subjects:Q Science > QD Chemistry
Departments / MOR / COE:Departments > Fundamental & Applied Sciences
ID Code:2486
Deposited By: Dr Maizatul Shima Shaharun
Deposited On:02 Nov 2010 04:57
Last Modified:19 Jan 2017 08:25

Repository Staff Only: item control page

Document Downloads

More statistics for this item...