The N-Hydroxy-Methylen-FormamideTheoretical Study of Water Reaction based
Abstract
The present work deals with the study of proton transfer in the isolated, mono and dehydrated forms, isolated dimers of N-Hydroxy Methylen Formamide (NHMF). The Density Functional The-ory (DFT), Mler-Plesset perturbation (MP2) and Hartree- Fock (HF) methods with the 6-31G* and 6-311G* basis sets also have been discussed in the paper. 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).