What is it about?
Electrocyclic ring opening of cis-Dewar silabenzenes and cis-Dewar phosphabenzenes was studied by B3LYP, MP2 and CCSD(T) computations. The results predict the existence of Mobius silabenzene having an energy 70-76 kcal mol-1 higher than that of silabenzene. Mobius phosphabenzene is predicted to exist 80-85 kcal mol-1 above phosphabenzene .
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Why is it important?
Bonding considerations reveal that Mobius silabenzene is antiaromatic, while Mobius phosphabenzene is nonaromatic in nature.Progress of the electrocyclic ring-opening reactions is monitored by estimating the extent of bond formation/breakage in the respective transition states. It is found that the extent of pi-bond breaking is more pronounced than that of pi-bond formation at the transition states.
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This page is a summary of: Do Möbius Silabenzene and Möbius Phosphabenzene Exist? Ab Initio MO and Density Functional Study of Electrocyclic Ring-Opening Reactions of Hetero-Dewar Benzenes Containing Silicon or Phosphorus, Organometallics, November 2003, American Chemical Society (ACS),
DOI: 10.1021/om034103c.
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