Ab initio study of oxaphosphaalkyne P=C-OH and its isomers |
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| Authors: | L. V. Ermolaeva A. I. Konovalov |
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| Affiliation: | (1) A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan ' Scientific Center of the Russian Academy of Sciences, 8 ul. Akad. Arbuzova, 420383 Kazan', Russian Federation |
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| 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.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 172–173, January, 1994. |
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| Keywords: | ab initio study C-substitued phosphaethynes and heterophosphaallenes isomerization |
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