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Heats of formation of organic molecules by ab initio calculations: Alkyl radicals (1993)

Liu, Ruifeng ; Allinger, Norman L.

Chichester : Wiley-Blackwell

Journal of Physical Organic Chemistry 6 (1993), S. 551-554

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ISSN: 0894-3230

Keywords: Organic Chemistry ; Physical Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Physics

Notes: A bond and group equivalent scheme that allows the calculation of heats of formation for alkyl radicals from the ab initio restricted open-shell Hartree-Fock 6-31G* energies was developed. For a group of 12 radicals, the rms error for the calculated heats of formation was 0·65 kcal mol-1 (1 kcal = 4·184 kJ). Heats of formation were predicted for the pentyl radical and six of its isomers for which the experimental values are unknown.

Additional Material: 3 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/poc.610061004

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