TY - JOUR
T1 - Fluctuating Double‐Bond Localization and Charge Migration in π Systems
AU - Heilbronner, Edgar
AU - Shaik, Sason
PY - 1992/3/18
Y1 - 1992/3/18
N2 - In π systems with localized double bonds, the switch from one localization pattern to another symmetry‐equivalent one, and the corresponding changes in electron distribution are often considered to proceed via a delocalized transition state of higher symmetry. We present a different mechanism, according to which the double‐bond localization and the concomitant charge distributions can fluctuate without change in energy and without passing through a delocalized, higher‐symmetry transition state. This result is obtained within a simple, independent‐electron (HMO‐type) treatment.
AB - In π systems with localized double bonds, the switch from one localization pattern to another symmetry‐equivalent one, and the corresponding changes in electron distribution are often considered to proceed via a delocalized transition state of higher symmetry. We present a different mechanism, according to which the double‐bond localization and the concomitant charge distributions can fluctuate without change in energy and without passing through a delocalized, higher‐symmetry transition state. This result is obtained within a simple, independent‐electron (HMO‐type) treatment.
UR - http://www.scopus.com/inward/record.url?scp=84987467073&partnerID=8YFLogxK
U2 - 10.1002/hlca.19920750214
DO - 10.1002/hlca.19920750214
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AN - SCOPUS:84987467073
SN - 0018-019X
VL - 75
SP - 539
EP - 556
JO - Helvetica Chimica Acta
JF - Helvetica Chimica Acta
IS - 2
ER -