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 3CCHPH⇌H 2CCHPH 2) and degenerate 1,3-diphosphapropene (H 2PCHPH⇌HPCHPH 2) rearrangements do no...
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Published in | Chemical physics letters Vol. 212; no. 5; pp. 543 - 546 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
Elsevier B.V
17.09.1993
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Abstract | 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
3CCHPH⇌H
2CCHPH
2) and degenerate 1,3-diphosphapropene (H
2PCHPH⇌HPCHPH
2) rearrangements do not only exist but they also compete favourably with the corresponding antarafacial pathways. |
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AbstractList | 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
3CCHPH⇌H
2CCHPH
2) and degenerate 1,3-diphosphapropene (H
2PCHPH⇌HPCHPH
2) rearrangements do not only exist but they also compete favourably with the corresponding antarafacial pathways. |
Author | Landuyt, L. Nguyen, Minh Tho Vanquickenborne, L.G. |
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Cites_doi | 10.1021/ja00284a068 10.1002/anie.196907811 10.1021/ja00051a068 10.1021/ja00317a004 10.1016/S0040-4039(01)80409-3 10.1021/j100360a042 10.1016/0009-2614(91)80205-C 10.1002/qua.560180117 10.1016/0009-2614(89)85147-4 10.1002/jcc.540070409 10.1021/ja00287a027 10.1021/ja00217a006 |
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Title | 1,3-hydrogen shift in phosphapropenes. Suprafacial sigmatropic rearrangements |
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