Abstract
Anab initio study on HP=C=O → P≡C-OH isomerization has been performed at the 3-21G(d(P)), 4–31G(d(P)) and 6–31G** levels. In contrast to analogous transformation of 1-aza-3-phosphaallene, this process is endothermic in the gas phase. It proceedsvia a [1,3]H shift without an intermediate. The route, including two subsequent [1,2]H shifts, leads to phosphinidene.
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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 172–173, January, 1994.
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Ermolaeva, L.V., Konovalov, A.I. Ab initio study of oxaphosphaalkyne P=C-OH and its isomers. Russ Chem Bull 43, 169–170 (1994). https://doi.org/10.1007/BF00699162
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DOI: https://doi.org/10.1007/BF00699162