1,3-hydrogen shift in phosphapropenes. Suprafacial sigmatropic rearrangements

Add time:08/12/2019    Source:sciencedirect.com

Ab initio molecular orbital calculations at the QCISD(T) / 6-311 + + G(d,P) / / MP2 / 6-31G(d,p) + ZPE level show that the suprafacial 1,3-hydrogen shifts in the 1-phosphapropene-vinylphosphine (H3CCHPH⇌H2CCHPH2) and degenerate 1,3-diphosphapropene (H2PCHPH⇌HPCHPH2) rearrangements do not only exist but they also compete favourably with the corresponding antarafacial pathways.

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