Structures, Vibrational Frequencies, Thermodynamic Properties, and Bond Dissociation Energies of the Bromomethanes and Bromomethyl Radicals:  an Ab Initio Study

Stephen J. Paddison; Eugene Tschuikow-Roux

doi:10.1021/jp9817628

Structures, Vibrational Frequencies, Thermodynamic Properties, and Bond Dissociation Energies of the Bromomethanes and Bromomethyl Radicals: an Ab Initio Study

The Journal of Physical Chemistry A ◽

10.1021/jp9817628 ◽

1998 ◽

Vol 102 (30) ◽

pp. 6191-6199 ◽

Cited By ~ 28

Author(s):

Stephen J. Paddison ◽

Eugene Tschuikow-Roux

Keyword(s):

Thermodynamic Properties ◽

Ab Initio ◽

Vibrational Frequencies ◽

Bond Dissociation Energies ◽

Ab Initio Study ◽

Bond Dissociation ◽

Dissociation Energies

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Toward Site Specificity of Oxidative Damage in Proteins: C−H and C−C Bond Dissociation Energies and Reduction Potentials of the Radicals of Alanine, Serine, and Threonine ResiduesAn ab Initio Study

Journal of the American Chemical Society ◽

10.1021/ja9618210 ◽

1997 ◽

Vol 119 (1) ◽

pp. 208-217 ◽

Cited By ~ 67

Author(s):

A. Rauk ◽

D. Yu ◽

D. A. Armstrong

Keyword(s):

Oxidative Damage ◽

Ab Initio ◽

Site Specificity ◽

Bond Dissociation Energies ◽

Ab Initio Study ◽

Bond Dissociation ◽

Dissociation Energies ◽

Reduction Potentials

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Oxidative Damage to and by Cysteine in Proteins: An ab Initio Study of the Radical Structures, C−H, S−H, and C−C Bond Dissociation Energies, and Transition Structures for H Abstraction by Thiyl Radicals

Journal of the American Chemical Society ◽

10.1021/ja9807789 ◽

1998 ◽

Vol 120 (34) ◽

pp. 8848-8855 ◽

Cited By ~ 69

Author(s):

A. Rauk ◽

D. Yu ◽

D. A. Armstrong

Keyword(s):

Oxidative Damage ◽

Ab Initio ◽

Bond Dissociation Energies ◽

Ab Initio Study ◽

Bond Dissociation ◽

Thiyl Radicals ◽

Dissociation Energies ◽

Transition Structures

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Bond dissociation energies in sulfanes: An ab initio study

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(86)80081-1 ◽

1986 ◽

Vol 137 (1-2) ◽

pp. 1-8 ◽

Cited By ~ 12

Author(s):

N.Colin Baird

Keyword(s):

Ab Initio ◽

Bond Dissociation Energies ◽

Ab Initio Study ◽

Bond Dissociation ◽

Dissociation Energies

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An ab initio study of the series of fluorinated ethanes C2HnF6-n (n = 0-6): geometries, total energies, and carbon-carbon bond dissociation energies

The Journal of Physical Chemistry ◽

10.1021/j100194a035 ◽

1992 ◽

Vol 96 (15) ◽

pp. 6287-6290 ◽

Cited By ~ 21

Author(s):

Jaime M. Martell ◽

Russell J. Boyd

Keyword(s):

Ab Initio ◽

Bond Dissociation Energies ◽

Ab Initio Study ◽

Carbon Bond ◽

Bond Dissociation ◽

Dissociation Energies ◽

Carbon Carbon Bond ◽

Total Energies

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Ab initio studies of the gas-phase thermodynamic properties and bond dissociation energies for haloethanes and halomethyl radicals

Physical Chemistry Chemical Physics ◽

10.1039/b005375i ◽

2001 ◽

Vol 3 (5) ◽

pp. 811-818 ◽

Cited By ~ 13

Author(s):

Adriana C. Olleta ◽

Silvia I. Lane

Keyword(s):

Thermodynamic Properties ◽

Ab Initio ◽

Gas Phase ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

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Ab initio SCF and UMP/2 description of the N-methyl substitution effect on CH and OH bond dissociation energies in methylamine and hydroxylamine: Discrepancy with experiment

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(86)87050-6 ◽

1986 ◽

Vol 139 (3-4) ◽

pp. 333-337

Author(s):

O. Kysel' ◽

P. Mach

Keyword(s):

Ab Initio ◽

Substitution Effect ◽

Bond Dissociation Energies ◽

Methyl Substitution ◽

Bond Dissociation ◽

Dissociation Energies

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Influence of Charge and Coordination Number on Bond Dissociation Energies, Distances, and Vibrational Frequencies for the Phosphorus–Phosphorus Bond

Journal of the American Chemical Society ◽

10.1021/ja507413s ◽

2014 ◽

Vol 136 (35) ◽

pp. 12498-12506 ◽

Cited By ~ 10

Author(s):

Saurabh S. Chitnis ◽

J. Marc Whalen ◽

Neil Burford

Keyword(s):

Coordination Number ◽

Vibrational Frequencies ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

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Bond dissociation energies of HD16O (H16OD) obtained from triple resonance vibrational spectroscopy and ab initio calculations

Molecular Constants Mostly from Infrared Spectroscopy ◽

10.1007/978-3-662-49327-4_108 ◽

2016 ◽

pp. 358-358

Author(s):

G. Guelachvili ◽

N. Picqué

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Vibrational Spectroscopy ◽

Triple Resonance ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies

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High-Level ab Initio Predictions for the Ionization Energies, Bond Dissociation Energies, and Heats of Formation of Titanium Oxides and Their Cations (TiOn/TiOn+, n = 1 and 2)

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b09491 ◽

2017 ◽

Vol 121 (3) ◽

pp. 669-679 ◽

Cited By ~ 9

Author(s):

Yi Pan ◽

Zhihong Luo ◽

Yih-Chung Chang ◽

Kai-Chung Lau ◽

C. Y. Ng

Keyword(s):

Ab Initio ◽

Heats Of Formation ◽

Bond Dissociation Energies ◽

Titanium Oxides ◽

Ionization Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

High Level

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Thermodynamic Properties of the Acetyl Radical and Bond Dissociation Energies in Aliphatic Carbonyl Compounds

The Journal of Chemical Physics ◽

10.1063/1.1725881 ◽

1964 ◽

Vol 41 (2) ◽

pp. 404-409 ◽

Cited By ~ 26

Author(s):

Edmond Murad ◽

Mark G. Inghram

Keyword(s):

Thermodynamic Properties ◽

Carbonyl Compounds ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

Acetyl Radical

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