title: Ring-whizzing in polyene-PtL2 complexes revisited.
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, octafluorooctatetraene, 6-radialene, pentalene, phenalenium(+), naphthalene and octafluoronaphthalene. The HOMO of a d(10) 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.
authors: Department of Chemistry, University of Lagos, Akoka, Yaba, Lagos, Nigeria.
authors: Oluwakemi A
authors: OA
authors: Oloba-Whenu
authors: Department of Chemistry, University of Houston, Houston, Texas 77204-5003, USA.
authors: Thomas A
authors: TA
authors: Albright
authors: Department of Chemistry and Physics, University of St. Thomas, Houston, Texas 77006, USA.
authors: Chirine
authors: C
authors: Soubra-Ghaoui
keywords: HOMO–LUMO interactions; d10 metal complexes; density functional theory (DFT); hapototropic rearrangements; polyene-ML2 complexes; ring-whizzing