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

Rezika Larabi, Yamina Belmiloud, Meziane Brahimi

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Laboratoire de Physico-Chimie Théorique et de Chimie Informatique, Faculté de Chimie. USTHB. BP 32 El alia 16100. Alger. Algérie.

DOI: 10.4236/ojpc.2011.12006                

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.

Keywords

N-Hydroxy Methylen Formamide, Proton Transfer, HF, MP2 and DFT

Conflicts of Interest

The authors declare no conflicts of interest.

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