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

QR Code

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

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)(PPh<sub>3</sub>)<sub>...

Full description

Bibliographic Details
Main Authors:	M.S., Shaharun, H., Mukhtar, B.K., Dutta
Format:	Citation Index Journal
Language:	English
Published:	2009
Subjects:	TP Chemical technology
Online Access:	http://scholars.utp.edu.my/id/eprint/234/ http://scholars.utp.edu.my/id/eprint/234/1/paper.pdf

Similar Items

Ab Initio Energy Calculations and Macroscopic Rate Modeling of Hydroformylation of Higher Alkenes by Rh-Based Catalyst
by: Shaharun, Maizatul Shima, et al.
Published: (2009)

Hydroformylation of 1-octene using rhodium-phosphite catalyst in a thermomorphic solvent system
by: Shaharun , M.S., et al.
Published: (2010)

Hydroformylation of 1-octene using rhodium-phosphite catalyst in a thermomorphic solvent system
by: M.S., Shaharun, et al.
Published: (2010)

Solubility of carbon monoxide and hydrogen in propylene carbonate and thermomorphic multicomponent hydroformylation solvent
by: Shaharun, Maizatul Shima, et al.
Published: (2008)

Solubility of carbon monoxide and hydrogen in propylene carbonate and thermomorphic multicomponent hydroformylation solvent
by: Shaharun , M.S., et al.
Published: (2008)

Hydroformylation of 1-octene using rhodium–phosphite catalyst in a thermomorphic solvent system
by: Shaharun, Maizatul Shima, et al.
Published: (2009)

Solubility of carbon monoxide and hydrogen in propylene carbonate and thermomorphic multicomponent hydroformylation solvent
by: Shaharun, Maizatul Shima, et al.
Published: (2008)

Approximate ab initio calculations and the method of molecular fragments
by: Brailsford, David F.
Published: (1975)

Industrial Catalysts for Alkene Polymerization
by: Vaughan, A., et al.
Published: (2017)

Higher-order elastic constants and megabar pressure effects of bcc tungsten: Ab initio calculations
by: Vekilov, Y., et al.
Published: (2016)

Ab initio calculation of vibrational frequencies in a glassy state of selenium
by: Ahmad Nazrul Rosli,, et al.
Published: (2010)

A theoretical study of the activity in Rh-catalyzed hydroformylation: the origin of the enhanced activity of the π-acceptor phosphinine ligand
by: Aguado-Ullate, Sonia, et al.
Published: (2014)

Ab-initio calculations of the structural, electronic and optical properties of (CdSe)2 clusters
by: Alselawe, A.I.A., et al.
Published: (2020)

On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations
by: Orlando, R., et al.
Published: (2014)

Ab Initio Calculation of Li-Sn System: Unraveling New Phases of Superconducting Materials with Increasing Compression
by: Thong, Leng Lim, et al.
Published: (2021)

A study of the high-pressure polymorphs of L-serine using Ab initio structures and PIXEL calculations
by: Wood, P., et al.
Published: (2008)

Radical Functionalisation of Alkenes
by: Himmel, Leonard
Published: (2023)

Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds
by: De La Pierre, Marco, et al.
Published: (2014)

Ab-initio simulations of magnetic iron sulphides
by: Wright, Kathleen, et al.
Published: (2005)

NMR spectra of Azobenzene-bridged calix [8] arene complexes by ab initio hartree-fock calculations as nanostructure compound
by: Sayadian, Masoumeh, et al.
Published: (2018)

Vibrational Spectroscopy of Minerals through Ab Initio Methods
by: de la Pierre, Marco, et al.
Published: (2016)

Ab initio calculations of stationary points on the benzene-Ar and p-difluorobenzene-Ar potential energy surfaces: barriers to bound orbiting states
by: Moulds, R., et al.
Published: (2004)

Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate
by: Demichelis, Raffaella, et al.
Published: (2016)

Ab initio NMR studies of chemical constituents of piper sarmentosum
by: Ibrahim Ali , Noorbatcha
Published: (2002)

Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)
by: Carter, Damien, et al.
Published: (2006)

Ab initio investigation of lithium on the diamond C(100) surface
by: O’Donnell, Kane, et al.
Published: (2010)

The SIESTA method for ab initio order-N materials simulation
by: Gale, Julian, et al.
Published: (2002)

The development of photoredox-mediated methods for the aminofunctionalisation of alkenes
by: Dhak, Mandeep Singh
Published: (2023)

CRYSTAL14: A program for the ab initio investigation of crystalline solids
by: Dovesi, R., et al.
Published: (2014)

Ab Initio Molecular Dynamics Simulations of (101) Surfaces of Potassium Dihydrogenphosphate
by: Carter, Damien, et al.
Published: (2011)

An ab initio study of C60 adsorption on the Si(001) surface
by: Gale, Julian, et al.
Published: (2005)

Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study
by: Cucinotta, C., et al.
Published: (2009)

Quantum confinement effects in Gallium Nitride nanostructures: Ab initio investigations
by: Carter, Damien, et al.
Published: (2009)

Harmony search algorithms for ab initio protein tertiary structure prediction.
by: Rub, Mohammed Said Saleh Abual
Published: (2011)

Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil
by: De La Pierre, Marco, et al.
Published: (2018)

On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials
by: Noel, Y., et al.
Published: (2010)

Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
by: D’Arco, P., et al.
Published: (2009)

Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra
by: De La Pierre, Marco, et al.
Published: (2016)

Comparing the reactivity of alkynes and alkenes on silicon 100 surfaces
by: Ng, A., et al.
Published: (2009)

Chemoenzymatic epoxidation of alkenes and reusability study of the phenylacetic acid
by: Abd. Malek, Emilia, et al.
Published: (2014)

Cannot write session to /tmp/vufind_sessions/sess_nqo3dbs47eh4krecsb74m3jioh