Guemues, Selcuk published the artcileSubstituent effect on the aromaticity of 1,3-azole systems, Application of 5-Fluoro-1H-imidazole, the main research area is oxazole imidazole thiazole substituent effect aromaticity.
The effects of substituent type and position on the aromaticity of certain derivatives of oxazole, imidazole and thiazole have been theor. investigated by using d. functional theory at the levels of B3LYP/6-31G(d,p) and B3LYP/6-31++G(d,p) methods. The second heteroatom substitution decreased aromaticity of furan, pyrrole and thiophene. The decreased aromaticity was gained back to some extent by the substitution of strong electron withdrawing groups or atoms (NO2 and F). Nucleus-independent chem. shift (NICS) data have been considered to determine the aromaticity of the systems. The most effective substitution to enhance the aromaticity has been calculated to be at position 4. The variation of the bond lengths of the main skeleton supported the findings through NICS calculations The frontier MO energies have also been reported to draw a general correlation between these energies and the aromaticity of the system.
Heterocyclic Communications published new progress about Aromaticity. 30086-17-0 belongs to class imidazoles-derivatives, name is 5-Fluoro-1H-imidazole, and the molecular formula is C3H3FN2, Application of 5-Fluoro-1H-imidazole.
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem