Ring-whizzing in polyene-PtL2 complexes revisited
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Date
2016-07-07
Authors
Oloba-whenu, O.A
Albright, T.A
Soubra-Ghaoui, C.
Journal Title
Journal ISSN
Volume Title
Publisher
Beilstein journal of chemistry
Abstract
Ring-whizzing was investigated by hybrid DFT methods in a number of polyene–Pt(diphosphinylethane) complexes. The polyenes included cyclopropenium+ , cyclobutadiene, cyclopentadienyl+, hexafluorobenzene, cycloheptatrienyl+
, cyclooctatetraene, octafluo- rooctatetraene, 6-radialene, pentalene, phenalenium+ , naphthalene and octafluoronaphthalene. The HOMO of a d10 ML2 group (with b2 symmetry) interacting with the LUMO of the polyene was used as a model to explain the occurrence of minima and maxima on the potential energy surface.
Description
Staff publication
Keywords
Research Subject Categories::NATURAL SCIENCES::Chemistry::Physical chemistry , Density functional theory , Hapototropic rearrangements , Ring whizzing , HOMO-LUMO interactions
Citation
Oloba-Whenu, O. A., Albright, T. A., & Soubra-Ghaoui, C. (2016). Ring-whizzing in polyene-PtL2 complexes revisited. Beilstein journal of organic chemistry, Vol.12(1), 1410-1420pp.