Ring-whizzing in polyene-PtL2 complexes revisited

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, phen...

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Bibliographic Details
Published in:Beilstein journal of organic chemistry 2016-07, Vol.12 (1), p.1410-1420
Main Authors: Oloba-Whenu, Oluwakemi A, Albright, Thomas A, Soubra-Ghaoui, Chirine
Format: Article
Language:English
Subjects:
Chemistry
d10 metal complexes
density functional theory (DFT)
Full Research Paper
hapototropic rearrangements
HOMO–LUMO interactions
polyene-ML2 complexes
ring-whizzing
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Summary: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.
ISSN:1860-5397
2195-951X
1860-5397
DOI:10.3762/bjoc.12.135