Assessment of Orbital-Optimized MP2.5 for Thermochemistry and Kinetics: Dramatic Failures of Standard Perturbation Theory Approaches for Aromatic Bond Dissociation Energies and Barrier Heights of Radical Reactions

Emine Soydaş; Uğur Bozkaya

doi:10.1021/ct501184w

Assessment of Orbital-Optimized MP2.5 for Thermochemistry and Kinetics: Dramatic Failures of Standard Perturbation Theory Approaches for Aromatic Bond Dissociation Energies and Barrier Heights of Radical Reactions

Journal of Chemical Theory and Computation ◽

10.1021/ct501184w ◽

2015 ◽

Vol 11 (4) ◽

pp. 1564-1573 ◽

Cited By ~ 17

Author(s):

Emine Soydaş ◽

Uğur Bozkaya

Keyword(s):

Perturbation Theory ◽

Radical Reactions ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Barrier Heights ◽

Standard Perturbation Theory

A relativistic Kohn–Sham density functional procedure by means of direct perturbation theory. II. Application to the molecular structure and bond dissociation energies of transition metal carbonyls and related complexes

The Journal of Chemical Physics ◽

10.1063/1.472389 ◽

1996 ◽

Vol 105 (13) ◽

pp. 5485-5493 ◽

Cited By ~ 24

Author(s):

Christoph van Wüllen

Keyword(s):

Molecular Structure ◽

Perturbation Theory ◽

Transition Metal ◽

Density Functional ◽

Bond Dissociation Energies ◽

Metal Carbonyls ◽

Bond Dissociation ◽

Dissociation Energies ◽

Direct Perturbation ◽

Transition Metal Carbonyls

ChemInform Abstract: POLAR EFFECTS IN RADICAL REACTIONS. 6. THE SEPARATION OF SUBSTITUENT EFFECTS ON TRANSITION STATES FROM SUBSTITUENT EFFECTS ON BOND DISSOCIATION ENERGIES. ABSTRACTION OF IODINE FROM SUBSTITUTED IODOBENZENES BY P-NITROPHENYL RADICALS

Chemischer Informationsdienst ◽

10.1002/chin.197720107 ◽

1977 ◽

Vol 8 (20) ◽

pp. no-no

Author(s):

W. H. JUN. DAVIS ◽

J. H. GLEATON ◽

W. A. PRYOR

Keyword(s):

Transition States ◽

Substituent Effects ◽

Radical Reactions ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

Accurate Prediction of Bond Dissociation Energies and Barrier Heights for High-Energy Caged Nitro and Nitroamino Compounds Using a Coupled Cluster Theory

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b01506 ◽

2019 ◽

Vol 123 (23) ◽

pp. 4883-4890 ◽

Cited By ~ 12

Author(s):

Vitaly G. Kiselev ◽

C. Franklin Goldsmith

Keyword(s):

High Energy ◽

Accurate Prediction ◽

Coupled Cluster ◽

Bond Dissociation Energies ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Bond Dissociation ◽

Dissociation Energies ◽

Barrier Heights

Estimation of the Bond Dissociation Energies from the Kinetic Characteristics of Liquid-Phase Radical Reactions

ChemInform ◽

10.1002/chin.200614263 ◽

2006 ◽

Vol 37 (14) ◽

Author(s):

E. T. Denisov ◽

V. E. Tumanov

Keyword(s):

Liquid Phase ◽

Radical Reactions ◽

Bond Dissociation Energies ◽

Kinetic Characteristics ◽

Bond Dissociation ◽

Dissociation Energies

Estimation of the bond dissociation energies from the kinetic characteristics of liquid-phase radical reactions

Russian Chemical Reviews ◽

10.1070/rc2005v074n09abeh001177 ◽

2005 ◽

Vol 74 (9) ◽

pp. 825-858 ◽

Cited By ~ 68

Author(s):

Evgenii T Denisov ◽

V E Tumanov

Keyword(s):

Liquid Phase ◽

Radical Reactions ◽

Bond Dissociation Energies ◽

Kinetic Characteristics ◽

Bond Dissociation ◽

Dissociation Energies

Rates of OH radical reactions. XII. The reactions of OH withc?C3H6,c?C5H10, andc?C7H14. Correlation of hydroxyl rate constants with bond dissociation energies

International Journal of Chemical Kinetics ◽

10.1002/kin.550170102 ◽

1985 ◽

Vol 17 (1) ◽

pp. 1-10 ◽

Cited By ~ 37

Author(s):

Gurvinder S. Jolly ◽

George Paraskevopoulos ◽

Donald L. Singleton

Keyword(s):

Rate Constants ◽

Radical Reactions ◽

Oh Radical ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

Polar effects in radical reactions. 6. The separation of substituent effects on transition states from substituent effects on bond dissociation energies. Abstraction of iodine from substituted iodobenzenes by p-nitrophenyl radicals

The Journal of Organic Chemistry ◽

10.1021/jo00421a002 ◽

1977 ◽

Vol 42 (1) ◽

pp. 7-12 ◽

Cited By ~ 19

Author(s):

William H. Davis ◽

John H. Gleaton ◽

William A. Pryor

Keyword(s):

Transition States ◽

Substituent Effects ◽

Radical Reactions ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

Kinetic study of the reaction of benzoyl peroxide with phenolic compounds. A technique for the evaluation of phenolic O-H bond dissociation energies

Journal de Chimie Physique ◽

10.1051/jcp/1989862057 ◽

1989 ◽

Vol 86 ◽

pp. 2057-2066 ◽

Cited By ~ 2

Author(s):

Claire Rousseau-Richard ◽

Claude Richard ◽

René Martin

Keyword(s):

Phenolic Compounds ◽

Kinetic Study ◽

Benzoyl Peroxide ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

Experimental bond dissociation energies of benzylpyridinium thermometer ions determined by threshold-CID and RRKM modeling

International Journal of Mass Spectrometry ◽

10.1016/j.ijms.2017.03.002 ◽

2017 ◽

Vol 417 ◽

pp. 69-75 ◽

Cited By ~ 9

Author(s):

David Gatineau ◽

Antony Memboeuf ◽

Anne Milet ◽

Richard B. Cole ◽

Héloïse Dossmann ◽

...

Keyword(s):

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Thermometer Ions

Electron affinities of a homologous series of tertiary alkyl radicals and their C–H bond dissociation energies (BDEs)

Tetrahedron ◽

10.1016/j.tet.2008.12.043 ◽

2009 ◽

Vol 65 (8) ◽

pp. 1655-1659 ◽

Cited By ~ 2

Author(s):

Panayiotis S. Petrou ◽

Athanassios V. Nicolaides

Keyword(s):

Homologous Series ◽

Bond Dissociation Energies ◽

Electron Affinities ◽

Alkyl Radicals ◽

Bond Dissociation ◽

Dissociation Energies ◽

Tertiary Alkyl