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Theoretical Study on the Self, Water-assisted and Au-to-assisted Dimer Proton Transfer Reaction in the N-Hydroxy-Methylen-Formamide

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DOI: 10.4236/ojpc.2011.12006    3,156 Downloads   7,801 Views   Citations

ABSTRACT

The proton transfer in the isolated, mono and dehydrated forms, isolated dimers of N-Hydroxy Methylen Formamide (NHMF) have been completely investigated in the present study using Density Functional Theory (DFT), Möller-Plesset perturbation (MP2) and Hartree-Fock (HF) methods with the 6-31G* and 6-311G* basis sets. The barrier heights for both H2O-assisted and auto-assistance reactions are significantly lower than that of the bare tautomerization reaction from NHMF to N-Formyl Formamide (NFF), implying the importance of the superior catalytic effect of H2O in the monomer of NHMF and important role of HOCH= N-COH for the intramolecular proton transfer.

Conflicts of Interest

The authors declare no conflicts of interest.

Cite this paper

R. Larabi, Y. Belmiloud and M. Brahimi, "Theoretical Study on the Self, Water-assisted and Au-to-assisted Dimer Proton Transfer Reaction in the N-Hydroxy-Methylen-Formamide," Open Journal of Physical Chemistry, Vol. 1 No. 2, 2011, pp. 37-44. doi: 10.4236/ojpc.2011.12006.

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