Chermahini, Alireza Najafi’s team published research in Computational & Theoretical Chemistry in 2012 | CAS: 30086-17-0

Computational & Theoretical Chemistry 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.

Chermahini, Alireza Najafi published the artcileRelation between the substituent effect and aromaticity in imidazole derivatives: A comparative study, Application of 5-Fluoro-1H-imidazole, the main research area is aromaticity imidazole derivative.

The energies and aromaticity of R substituted imidazoles [R = NH2, OH, H, CH3, F, Cl, CN, NO, NO2], their anions and protonated forms in the gas phase were calculated with the DFT/B3LYP and MP2 methods at the 6-311++G(d,p) level. The authors analyzed the change of local aromaticity using several aromaticity indicators (Pozharsky Index, HOMA, NICS, ASE and pEDA) and found a considerable ring aromaticity for imidazoles, imidazolate anions and their protonated forms. In each class anion forms have the most aromaticity and in neutral forms, 1-H imidazoles have less aromaticity character. The HOMA and structural AI show good correlation with each other but NICS (0) values showed a poor correlation with other scales. The geometrical indexes seem to be better correlate with substituent effect.

Computational & Theoretical Chemistry 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