A theoretical DFT study on the stability of imidazopyridine and its derivatives considering the solvent effects and NBO analysis

作者：Heidamezhad Z^*; Vahedpour M; Razavizadeh S Ahmad

来源：Bulgarian Chemical Communications, 2015, 47(2): 578-586.

• DFT study
• NBO charges
• Imidazopyridine
• Dipole moments

Computational calculations at B3LYP/cc-pvdz level were employed in the study of the predominant tautomeric forms of imidazopyridine derivatives (H, NO2, Cl, OH, CH3, CF3) in gas phase and in selected solvents like benzene, tetrahydrofuran (THF), methanol and water. The tautomers were optimized in solvents according to the polarizable continuum method (PCM) and all structures were optimized at this level. The results show that the tautomer IP1 is more stable than the other tautomers. In addition, the stability of the tautomers in different solvents shows an interesting behavior. Variations of dipole moments and NBO charges on atoms in the solvents were studied.

• 出版日期2015