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Solvent-Dependent Crystallization of 1-Hydro-6-carbaphosphatrane and Its Tautomer

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journal contribution
posted on 19.09.2005, 00:00 by Shin-ya Nakafuji, Junji Kobayashi, Takayuki Kawashima, Michael W. Schmidt
1-Hydro-6-carbaphosphatrane 2 was obtained as a mixture with its tautomer, 3. Tautomers 2 and 3 were isolated by the recrystallization from different solvents, respectively, and each structure was determined by X-ray crystallographic analysis. Variable-temperature NMR experiments revealed that pentacoordinate 2 and tricoordinate 3 are under the equilibrium, showing that 3 is more stable. The theoretical calculations found a weaker transannular PC bond in 2 than in 1-hydro-5-carbaphosphatrane, 1, which can be considered to be the reason 1-hydro-6-carba-phosphatrane 2 is less stable than its tautomer 3.