eprintid: 635
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/00/06/35
datestamp: 2023-11-09 15:48:46
lastmod: 2023-11-09 15:48:46
status_changed: 2023-11-09 15:22:51
type: article
metadata_visibility: show
creators_name: Shaharun, M.S.
creators_name: Dutta, B.K.
creators_name: Mukhtar, H.
title: Ab initio energy calculations and macroscopic rate modeling of hydroformylation of higher alkenes by Rh-based catalyst
ispublished: pub
keywords: Ab initio computations; Higher olefins; Homogeneous catalysis; Kinetic modeling; Quantum chemical calculations, Catalysis; Catalysts; Hydroxylation; Igneous rocks; Olefins; Perturbation techniques; Potential energy; Potential energy surfaces; Quantum chemistry; Reaction kinetics; Regression analysis; Rhodium; Rhodium compounds; Styrene, Hydroformylation
note: cited By 5
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 M�ller-Plesset (MP2) level of perturbation theory and basis set of 6-31++G(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 H 2-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. © 2009 American Institute of Chemical Engineers.
date: 2009
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-72149089349&doi=10.1002%2faic.11936&partnerID=40&md5=0474e2298a027cd914b1c2f06df32ac2
id_number: 10.1002/aic.11936
full_text_status: none
publication: AIChE Journal
volume: 55
number: 12
pagerange: 3221-3233
refereed: TRUE
issn: 00011541
citation:   Shaharun, M.S. and Dutta, B.K. and Mukhtar, H.  (2009) Ab initio energy calculations and macroscopic rate modeling of hydroformylation of higher alkenes by Rh-based catalyst.  AIChE Journal, 55 (12).  pp. 3221-3233.  ISSN 00011541