TY - JOUR
T1 - Origins of non-perfect synchronization in the lowest energy path of the identity proton transfer reaction of allyl anion + propene
T2 - A VBSCF study
AU - Harris, Nathan
AU - Wei, Wu
AU - Saunders, William H.
AU - Shaik, Sason
PY - 1999/3
Y1 - 1999/3
N2 - Direct computational evidence is presented that the lag in delocalization at the transition state in proton transfers from carbon acids yielding delocalized anions provides the lowest energy path. It does not, contrary to a common assumption, deprive the transition structure of all resonance stabilization that could otherwise lower the barrier.
AB - Direct computational evidence is presented that the lag in delocalization at the transition state in proton transfers from carbon acids yielding delocalized anions provides the lowest energy path. It does not, contrary to a common assumption, deprive the transition structure of all resonance stabilization that could otherwise lower the barrier.
KW - Delocalization
KW - Identity proton transfer
KW - Non-perfect synchronization
KW - Resonance stabilization, VBSCF
UR - http://www.scopus.com/inward/record.url?scp=0000005914&partnerID=8YFLogxK
U2 - 10.1002/(SICI)1099-1395(199903)12:3<259::AID-POC153>3.0.CO;2-H
DO - 10.1002/(SICI)1099-1395(199903)12:3<259::AID-POC153>3.0.CO;2-H
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AN - SCOPUS:0000005914
SN - 0894-3230
VL - 12
SP - 259
EP - 262
JO - Journal of Physical Organic Chemistry
JF - Journal of Physical Organic Chemistry
IS - 3
ER -