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The S0-T1 transition of [1.1.1]propellane: a theoretical study

✍ Scribed by Francesco Zerbetto

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 465 KB
Volume: 241
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00639-l

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✦ Synopsis

The lowest energy vibro-electronic transition, SO-T,, of [l.l.llpropellane is studied by a combination of ab initio molecular orbital and density functional theory methods together with Franck-Condon model calculations. To avoid a possible bias in the simulation of the vibrational envelope, the accuracy of the ground state parameters is assessed through a comparison with experimental results. At odds with the behaviour of unsaturated carbon systems, where electron excitation usually promotes bond elongation and/or torsion, the T, state of [l.l.l]propellane undergoes cleavage of the central bond. The possible implications of this behaviour are discussed.

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