Mechanistic Study of the Photochemical Isomerization Reactions of Silabenzene
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https://figshare.com/articles/dataset/Mechanistic_Study_of_the_Photochemical_Isomerization_Reactions_of_Silabenzene/2246335
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The
mechanisms for photochemical isomerization reactions were examined
theoretically using a model system of a parent silabenzene with CAS(6,6)/6-311G(d)
and MP2-CAS-(6,6)/6-311++G(3df,3pd)//CAS(6,6)/6-311G(d) methods. Five
reaction pathways leading to five types of photoisomers have been
investigated. The theoretical computations indicate that conical intersections
play a prominent role in the photoisomerization of silabenzenes. The
model investigations reveal that the preferred reaction route for
silabenzene should result in the corresponding silabenzvalene, rather
than the Dewar silabenzene isomer. Moreover, the theoretical computations
suggest that all of the photochemical mechanisms of silabenzene should
proceed as follows: reactant → Franck–Condon region
→ conical intersection → photoproduct. In other words,
the photochemical mechanism for silabenzene should be a barrierless,
single-step process. The computational results agree well with available
experimental observations.
创建时间：
2014-10-13
