Croatica Chemica Acta, Vol. 71 No. 3, 1998.
Original scientific paper
Similarity Approach to Chemical Reactivity. Spin Recoupling in Chemical Reactions
Robert Ponec
orcid.org/0000-0003-4851-9066
; Institute of Chemical Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol, 165 02, Czech Republic
Abstract
The idea of similarity index was extended to the investigation of the effect of spin recoupling in chemical reactions. The approach was applied at the semiempirical AM1 level to a series of selected pericyclic reactions involving model examples of electrocyclic reactions, cycloadditions and valence isomerizations. Both allowed and forbidden reaction mechanisms were analyzed in each case with the aim to assess the role of spin recoupling in discriminating between these two process types.
Keywords
Hrčak ID:
132363
URI
Publication date:
1.10.1998.
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