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

DOI: 10.4236/ojpc.2011.12006   PDF   HTML     3,351 Downloads   8,090 Views   Citations


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.

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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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The authors declare no conflicts of interest.


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