Ogretir, Cemil published the artcileAM1 and PM3 study of the protonation tautomerization and valence tautomerization of some 4-substituted imidazoles, Product Details of C3H3FN2, the main research area is MO protonation tautomerization substituted imidazole; valence tautomerization substituted imidazole.
The gas-phase geometries, relative stabilities, ionization potentials and proton affinities of the different tautomers of some 4-substituted imidazoles and their N-Me derivatives were calculated with full geometry optimization. The predominance of the a (i.e. 1H-form) form with an electron-acceptor group at the 4-position over the b (i.e. 3H-form) form and the predominance of the b (i.e. 3H-form) form with an electron-donor group at the 4-position over the a (i.e. 1H-form) form were confirmed. A correlation between exptl. obtained acidity constants, pKa, and calculated proton affinities was detected.
Journal of Molecular Structure: THEOCHEM published new progress about AM1 (molecular orbital method). 30086-17-0 belongs to class imidazoles-derivatives, name is 5-Fluoro-1H-imidazole, and the molecular formula is C3H3FN2, Product Details of C3H3FN2.
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem