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Bond dissociation energies of organophosphorus compounds: an assessment of contemporary ab initio procedures

Karen Hemelsoet UGent, Frederick Van Durme, Veronique Van Speybroeck UGent, Marie-Françoise Reyniers UGent and Michel Waroquier UGent (2010) JOURNAL OF PHYSICAL CHEMISTRY A. 114(8). p.2864-2873
abstract
Thermodynamic properties of phosphorus-containing compounds were investigated using high-level ab initio computations. An extended set of contemporary density functional theory (DFT) Procedures was assessed for their ability to accurately predict bond dissociation energies of a set of phosphoranyl radicals. The results of meta- and double-hybrids as well as more recent methods, in particular M05, M05-2X, M06, and M06-2X, were compared with benchmark G3(MP2)-RAD Values. Standard heals of formation, entropies, and heat capacities of a set of ten organophosphorus compounds were determined and the low-cost BMK functional was found to provide results consistent with available experimental data. In addition, bond dissociation enthalpies (BDEs) were computed using the BMK, M05-2X, and SCS-ROMP2 procedure. The three methods give the same stability trend. The BDEs of the phosphorus(III) molecules were found to be lower than their phosphorus(V) Counterparts. Overall, the following ordering is found: BDE(P-OPh) < BDE(P-CH3) < BDE(P-Ph) < BDE(P-OCH3).
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
RADICAL STABILIZATION ENERGIES, DENSITY-FUNCTIONAL THEORY, BASIS-SET REQUIREMENTS, GROUP ADDITIVE VALUES, THERMOCHEMICAL KINETICS, NONCOVALENT INTERACTIONS, CORRELATION-CONSISTENT, MOLLER-PLESSET, NAPHTHA PYROLYSIS, THEORETICAL PROCEDURES
journal title
JOURNAL OF PHYSICAL CHEMISTRY A
J. Phys. Chem. A
volume
114
issue
8
pages
2864 - 2873
Web of Science type
Article
Web of Science id
000274842200017
JCR category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
JCR impact factor
2.732 (2010)
JCR rank
8/31 (2010)
JCR quartile
2 (2010)
ISSN
1089-5639
DOI
10.1021/jp908502d
project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
903539
handle
http://hdl.handle.net/1854/LU-903539
date created
2010-03-15 08:37:47
date last changed
2013-09-17 10:46:57
@article{903539,
  abstract     = {Thermodynamic properties of phosphorus-containing compounds were investigated using high-level ab initio computations. An extended set of contemporary density functional theory (DFT) Procedures was assessed for their ability to accurately predict bond dissociation energies of a set of phosphoranyl radicals. The results of meta- and double-hybrids as well as more recent methods, in particular M05, M05-2X, M06, and M06-2X, were compared with benchmark G3(MP2)-RAD Values. Standard heals of formation, entropies, and heat capacities of a set of ten organophosphorus compounds were determined and the low-cost BMK functional was found to provide results consistent with available experimental data. In addition, bond dissociation enthalpies (BDEs) were computed using the BMK, M05-2X, and SCS-ROMP2 procedure. The three methods give the same stability trend. The BDEs of the phosphorus(III) molecules were found to be lower than their phosphorus(V) Counterparts. Overall, the following ordering is found: BDE(P-OPh) {\textlangle} BDE(P-CH3) {\textlangle} BDE(P-Ph) {\textlangle} BDE(P-OCH3).},
  author       = {Hemelsoet, Karen and Van Durme, Frederick and Van Speybroeck, Veronique and Reyniers, Marie-Fran\c{c}oise and Waroquier, Michel},
  issn         = {1089-5639},
  journal      = {JOURNAL OF PHYSICAL CHEMISTRY A},
  keyword      = {RADICAL STABILIZATION ENERGIES,DENSITY-FUNCTIONAL THEORY,BASIS-SET REQUIREMENTS,GROUP ADDITIVE VALUES,THERMOCHEMICAL KINETICS,NONCOVALENT INTERACTIONS,CORRELATION-CONSISTENT,MOLLER-PLESSET,NAPHTHA PYROLYSIS,THEORETICAL PROCEDURES},
  language     = {eng},
  number       = {8},
  pages        = {2864--2873},
  title        = {Bond dissociation energies of organophosphorus compounds: an assessment of contemporary ab initio procedures},
  url          = {http://dx.doi.org/10.1021/jp908502d},
  volume       = {114},
  year         = {2010},
}

Chicago
Hemelsoet, Karen, Frederick Van Durme, Veronique Van Speybroeck, Marie-Françoise Reyniers, and Michel Waroquier. 2010. “Bond Dissociation Energies of Organophosphorus Compounds: An Assessment of Contemporary Ab Initio Procedures.” Journal of Physical Chemistry A 114 (8): 2864–2873.
APA
Hemelsoet, Karen, Van Durme, F., Van Speybroeck, V., Reyniers, M.-F., & Waroquier, M. (2010). Bond dissociation energies of organophosphorus compounds: an assessment of contemporary ab initio procedures. JOURNAL OF PHYSICAL CHEMISTRY A, 114(8), 2864–2873.
Vancouver
1.
Hemelsoet K, Van Durme F, Van Speybroeck V, Reyniers M-F, Waroquier M. Bond dissociation energies of organophosphorus compounds: an assessment of contemporary ab initio procedures. JOURNAL OF PHYSICAL CHEMISTRY A. 2010;114(8):2864–73.
MLA
Hemelsoet, Karen, Frederick Van Durme, Veronique Van Speybroeck, et al. “Bond Dissociation Energies of Organophosphorus Compounds: An Assessment of Contemporary Ab Initio Procedures.” JOURNAL OF PHYSICAL CHEMISTRY A 114.8 (2010): 2864–2873. Print.