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Quantum-chemical Modeling of the Cyclic-Pentameric Mechanism for the 1H-3H Proton Transfer in Imidazole Derivatives

Author Affiliations

  • 1Department of Chemistry, Ivane Javachishvili Tbilisi State University, 0179, GEORGIA
  • 2Department of Chemistry, Sukhumi State University, 0186, GEORGIA

Res.J.chem.sci., Volume 5, Issue (4), Pages 89-91, April,18 (2015)


About of the cyclic-pentameric model for the 1H-3H proton transfer in the imidazole derivatives is reported. The activation energy (ΔE) and reaction energy (ΔE) of the proton transfer as well as the bond orders (PNH) and (PN…H) by means of Density Function Theory (DFT) are calculated. It is shown that proton transfer is energetically more advantageous in nitroimidazole. The values , and ΔE#from the point of view of chemical transformations vary in rather reasonable limits, what indicates on the competence of the proposed cyclic - pentameric model. It is the new nonionic and oligomeric cyclic model, where 1H-3H proton transfer with one stage occurs.


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