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Issue 7, 2015
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A model study on the photochemical isomerization of cyclic silenes

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Abstract

The mechanism for the photochemical isomerization reaction is investigated theoretically using a model system of a five-membered-ring silene and the CAS(8,8)/6-311G(d) and MP2-CAS-(8,8)/6-311++G(3df,3pd)//CAS(8,8)/6-311G(d) methods. These model investigations indicate that the preferred reaction route for a five-membered-ring silene, which leads to the photorearrangement product, is as follows: reactant → Franck–Condon region → conical intersection→ photoproduct. In other words, the direct mechanism is a one-step process that has no barrier. These theoretical results agree with the available experimental observations.

Graphical abstract: A model study on the photochemical isomerization of cyclic silenes

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Publication details

The article was received on 19 Nov 2014, accepted on 09 Jan 2015 and first published on 12 Jan 2015


Article type: Paper
DOI: 10.1039/C4CP05377J
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Phys. Chem. Chem. Phys., 2015,17, 5039-5042

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    A model study on the photochemical isomerization of cyclic silenes

    M. Su, Phys. Chem. Chem. Phys., 2015, 17, 5039
    DOI: 10.1039/C4CP05377J

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