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

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 (H 3CCHPH⇌H 2CCHPH 2) and degenerate 1,3-diphosphapropene (H 2PCHPH⇌HPCHPH 2) rearrangements do no...

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Published inChemical physics letters Vol. 212; no. 5; pp. 543 - 546
Main Authors Nguyen, Minh Tho, Landuyt, L., Vanquickenborne, L.G.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 17.09.1993
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Summary: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 (H 3CCHPH⇌H 2CCHPH 2) and degenerate 1,3-diphosphapropene (H 2PCHPH⇌HPCHPH 2) rearrangements do not only exist but they also compete favourably with the corresponding antarafacial pathways.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(93)87242-U