On the possibility of transition states in homolytic bond dissociations
(1990) Journal of Molecular Structure: THEOCHEM — Vol. 64, p. 89-95 (1990)
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- Abstract
- Ab initio (6-31G) and AM1 molecular orbital calculations predict that there are barriers to the combination of the substituted aminyl radicals, N(OH)/sub 2/ and N(NH/sub 2/)/sub 2/. Both methodologies predict transition states of similar geometries, but the 6-31G calculation predicts significantly higher activation barriers for the combination reactions. Since these radicals are much too small to give rise to barriers due to steric interactions, the origin of the barriers is attributed to electron effects associated with the reorganizations of both the electronic and geometric structures of the radicals as they approach one another.
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Sana, M., Leroy, G., Vinson, L. K., & Dannenberg, L. K. (1990). On the possibility of transition states in homolytic bond dissociations. Journal of Molecular Structure: THEOCHEM, 64, 89-95. https://doi.org/10.1016/0166-1280(90)85109-Z (Original work published 1990)