Investigation of the tautomerism of imidazo4,5-e benzol,2-c, 3,4-cdifuroxan derivatives by computational and experimental methods

摘要

The tautomerism of the energetic tetracyclic system derivatives (imidazo [4,5-e]benzo [1,2-c, 3.4-c ']difuroxan) in DMSO-d6 at the room temperature and in the water-acetonitrile-formic acid system have been investigated using NMR (1H, 13C) and liquid chromatography/mass spectrometry. The structure and thermodynamic characteristics (formation enthalpy (ΔH~o_f) and Gibbs energy (AGG)) of these compounds have been calculated by quantum-chemical methods (DFT B3LYP/ 6-311 ++ G **) and the relative thermodynamic stability of their tautomeric forms has been estimated. The effect of substitu-ents and their position on the equilibrium of tautomers in the solution has been evaluated.