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

Ibon Alkorta

Résumé


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.

Mots-clés


triazaphospholes; tautomerism: DFT calculations; NMR; solvent effects

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