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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.

SUBMITTER: Oloba-Whenu OA

PROVIDER: S-EPMC4979650 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature

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Ring-whizzing in polyene-PtL2 complexes revisited.

Oloba-Whenu Oluwakemi A OA Albright Thomas A TA Soubra-Ghaoui Chirine C

Beilstein journal of organic chemistry 20160707

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 ...[more]

PMID: 27559391

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