ISSN:
0947-3440
Keywords:
Resonance energy
;
Heats of formation
;
Single pulse shock tube
;
Intrinsic rotational barrier
;
Chemistry
;
Organic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Radical-Stabilization-Energy - the MMEVBH Force FieldMaking use of the VB method of Malrieu et al.[6-10] a force field has been developped, which allows to calculate heats of formation of hydrocarbons (conjugated and non-conjugated olefins, radicals, and diradicals) with high accuracy. With this method radical stabilization energies (RSE) for a great number of delocalized radicals are calculated and compared with experimental values, derived from shock-tube measurements of dissociation energies or from rotational barriers of substituted olefins. A detailed analysis of the RSE with respect to structure, substituents, strain, and aromaticity is presented.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jlac.1995199506150
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