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The PH and CH tautomers of mono-, di-, tri-, tetra-, and pentaphospholes were calculated at the B3LYP/aug-cc-pVTZ level. Except for 1,2,3-triphosphole and pentaphosphole, the most stable phosphole form is one of the CH tautomers. For 1,2-diphosphole, 1,3-diphosphole, and 1,2,4-triphosphole, the energy difference between the tautomers is large and only one tautomer may be observed. For other phospholes,...
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