TY - JOUR
T1 - Cyclic vs. acyclic allylic hydrogen abstraction
T2 - An entropy motivated process?
AU - Rothenberg, Gadi
AU - Sasson, Yoel
PY - 1998/5/14
Y1 - 1998/5/14
N2 - Optimized geometries for the reactants, products, and transition structures of cyclic and acyclic allylic hydrogen abstractions by tert- butoxy radicals were obtained by semiempirical methods. In the four model cases studied the transition structures were all early and linear, with large imaginary frequencies, around 2000 cm-1. Enthalpic effects, rather than entropic ones, are deemed as responsible for the 'cyclic activation' of allylic hydrogens towards free-radicals.
AB - Optimized geometries for the reactants, products, and transition structures of cyclic and acyclic allylic hydrogen abstractions by tert- butoxy radicals were obtained by semiempirical methods. In the four model cases studied the transition structures were all early and linear, with large imaginary frequencies, around 2000 cm-1. Enthalpic effects, rather than entropic ones, are deemed as responsible for the 'cyclic activation' of allylic hydrogens towards free-radicals.
UR - http://www.scopus.com/inward/record.url?scp=0032516292&partnerID=8YFLogxK
U2 - 10.1016/S0040-4020(98)00215-4
DO - 10.1016/S0040-4020(98)00215-4
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AN - SCOPUS:0032516292
SN - 0040-4020
VL - 54
SP - 5417
EP - 5422
JO - Tetrahedron
JF - Tetrahedron
IS - 20
ER -