Heats of formation of organic molecules byab initio calculations: Alkyl radicals

Ruifeng Liu; Norman L. Allinger

doi:10.1002/poc.610061004

Heats of formation of organic molecules byab initio calculations: Alkyl radicals

Journal of Physical Organic Chemistry ◽

10.1002/poc.610061004 ◽

1993 ◽

Vol 6 (10) ◽

pp. 551-554 ◽

Cited By ~ 10

Author(s):

Ruifeng Liu ◽

Norman L. Allinger

Keyword(s):

Organic Molecules ◽

Heats Of Formation ◽

Alkyl Radicals

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Heats of formation of organic molecules byAb Initio calculations: Carboxylic acids and esters

Journal of Computational Chemistry ◽

10.1002/jcc.540130707 ◽

1992 ◽

Vol 13 (7) ◽

pp. 838-841 ◽

Cited By ~ 14

Author(s):

Norman L. Allinger ◽

Lawrence R. Schmitz ◽

Ioan Motoc ◽

Charles Bender ◽

Jan K. Labanowski

Keyword(s):

Carboxylic Acids ◽

Organic Molecules ◽

Heats Of Formation

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Enthalpies of Formation of Some Gaseous Molecules, Atoms, and Free Radicals at 298 KaaUnless otherwise indicated, from D. R. Lide, CRC Handbook of Chemistry and Physics, 79th ed., CRC Press, Boca Raton, FL, 1998/1999, and Atkinson et al., J. Phys. Chem. Ref. Data, 26, 1329–1499 (1997).ccFor estimating heats of formation of other stable species, use group additivity methods described by S. W. Benson, Thermochemical Kinetics, Wiley, New York, 1976, see review of N. Cohen and S. W. Benson for organic compounds [“Estimation of Heats of Formation of Organic Compounds by Additivity Methods,” Chem. Rev., 93, 2419–2438 (1993)], and the paper by C.-J. Chen, D. Wong, and J. W. Bozzelli for chlorinated alkanes and alkenes [“Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme,” J. Phys. Chem. A, 102, 4551–4558 (1998)]. Application of group additivity to C2–C6 alkyl radicals is discussed by N. Cohen [“Thermochemistry of Alkyl for Radicals,” J. Phys. Chem., 96, 9052–9058 (1992)].

Chemistry of the Upper and Lower Atmosphere ◽

10.1016/b978-012257060-5/50019-8 ◽

2000 ◽

pp. 943-944

Keyword(s):

New York ◽

Free Radicals ◽

Thermodynamic Properties ◽

Organic Compounds ◽

Heats Of Formation ◽

Enthalpies Of Formation ◽

Group Additivity ◽

Alkyl Radicals ◽

Stable Species ◽

Chlorinated Alkanes

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Conformations and heats of formation of organic molecules by use of a minimal slater type basis

Journal of the Chemical Society A Inorganic Physical Theoretical ◽

10.1039/j19710002299 ◽

1971 ◽

pp. 2299 ◽

Cited By ~ 26

Author(s):

L. Radom ◽

W. J. Hehre ◽

J. A. Pople

Keyword(s):

Organic Molecules ◽

Heats Of Formation ◽

Slater Type

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Evidence for strongly temperature-dependentA factors in alkane decomposition and high heats of formation for alkyl radicals

International Journal of Chemical Kinetics ◽

10.1002/kin.550100804 ◽

1978 ◽

Vol 10 (8) ◽

pp. 821-837 ◽

Cited By ~ 49

Author(s):

Wing Tsang

Keyword(s):

Heats Of Formation ◽

Alkyl Radicals

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ChemInform Abstract: Heats of Formation of Some Simple Alkyl Radicals (in der Reihenfolge Ethyl, Cyclopentyl, Propyl, Isopropyl, sek. und tert. Butyl abnehmende Bildungswärmen von28-9.4 kcal/mol; ESR)

Chemischer Informationsdienst ◽

10.1002/chin.198242107 ◽

1982 ◽

Vol 13 (42) ◽

Author(s):

A. L. CASTHELHANO ◽

D. GRILLER

Keyword(s):

Heats Of Formation ◽

Alkyl Radicals ◽

Tert Butyl

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Homopolar and Heteropolar Bond Dissociation Energies and Heats of Formation of Radicals and Ions in the Gas Phase II. The relationship between structure and bond dissociation in organic molecules

Helvetica Chimica Acta ◽

10.1002/hlca.19730560510 ◽

1973 ◽

Vol 56 (5) ◽

pp. 1537-1552 ◽

Cited By ~ 31

Author(s):

Kurt W. Egger ◽

Alan T. Cocks

Keyword(s):

Gas Phase ◽

Phase Ii ◽

Organic Molecules ◽

Heats Of Formation ◽

Bond Dissociation Energies ◽

Bond Dissociation ◽

Dissociation Energies ◽

The Relationship

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Heats of formation of alkyl radicals from appearance energies

Journal of the American Chemical Society ◽

10.1021/ja00230a011 ◽

1988 ◽

Vol 110 (22) ◽

pp. 7339-7342 ◽

Cited By ~ 51

Author(s):

John L. Holmes ◽

F. P. Lossing ◽

Allan. Maccoll

Keyword(s):

Heats Of Formation ◽

Alkyl Radicals

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Heats of formation of organic molecules byab initio calculations. 1. Aliphatic amines

Journal of Physical Organic Chemistry ◽

10.1002/poc.610031106 ◽

1990 ◽

Vol 3 (11) ◽

pp. 732-736 ◽

Cited By ~ 22

Author(s):

Norman L. Allinger ◽

Lawrence R. Schmitz ◽

I. Motoc ◽

C. Bender ◽

J. K. Labanowski

Keyword(s):

Organic Molecules ◽

Aliphatic Amines ◽

Heats Of Formation

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Heats of Formation of Simple Organic Molecules

Industrial & Engineering Chemistry ◽

10.1021/ie50336a024 ◽

1937 ◽

Vol 29 (12) ◽

pp. 1424-1430 ◽

Cited By ~ 4

Author(s):

Frederick D. Rossini

Keyword(s):

Organic Molecules ◽

Heats Of Formation

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ChemInform Abstract: Heats of Formation of Alkyl Radicals from Appearance Energies

ChemInform ◽

10.1002/chin.198907082 ◽

1989 ◽

Vol 20 (7) ◽

Author(s):

J. L. HOLMES ◽

F. P. LOSSING ◽

A. MACCOLL

Keyword(s):

Heats Of Formation ◽

Alkyl Radicals

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