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Gaussian 03, Revision A.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E
has been cited by the following article:
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TITLE:
Theoretical Study on the Self, Water-assisted and Au-to-assisted Dimer Proton Transfer Reaction in the N-Hydroxy-Methylen-Formamide
AUTHORS:
Rezika Larabi, Yamina Belmiloud, Meziane Brahimi
KEYWORDS:
N-Hydroxy Methylen Formamide, Proton Transfer, HF, MP2 and DFT
JOURNAL NAME:
Open Journal of Physical Chemistry,
Vol.1 No.2,
August
25,
2011
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.
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