Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 948552-36-1, is researched, SMILESS is O=CC1=CC=NN1, Molecular C4H4N2OJournal, Huaxue Yanjiu called Theoretical study on the proton transfer in 3-formylpyrazole, Author is Chen, Yuanli; Li, Baozong; Guo, Yongmin, the main research direction is aldehyde pyrazole proton transfer theor study.Safety of 1H-Pyrazole-5-carbaldehyde.
The mol. structures of 3-formylpyrazole tautomers with full geometry optimization were calculated by the B3LYP method at the 6-311G** level. The geometry and electronic structures of the tautomers of 3-formylpyrazole and their transition states were obtained. The four possible reaction pathways were studied including: (a) intramol. proton transfer; (b) water-assisted intermol. transfer; isomerization by double-proton transfer in the dimer; and (d) intermol. proton transfer via the complex formed. The results of the calculation indicated that the N1-H form of the anti conformer was more stable than that of the N2-H form, and the process in (d) has the lowest activation energy (61.09 kJ/mol), whereas the N2-H form of the syn conformer is more stable than that of the N1-H form and the process in (c) has the lowest activation energy (52.78 kJ/mol). Probably the hydrogen bonds formed in the complexes played an important role in proton transfer processes in the latter three reaction pathways.
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