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Theoretical studies of the tautomerism of two azaphospholes: 5-tert-butyl-1,2,3,4-triazaphosphole and N,N-dimethyl-1,2,4,3-triazaphosphol-5-amine

Two isomeric triazaphospholes have been studied theoretically at the B3LYP//6-311++G(d,p) level. The main aspects that have been analyzed are the prototropic tautomerism and the NMR properties (chemical shifts and spin-spin coupling constants). These last properties are well reproduced but the relative stabilities show some discrepancies between experimental and calculated values.