Journal of Chemical and Pharmaceutical Research Prediction of Henry's Law Constant of Benzimidazole derivatives Using Quantum Chemical calculation

S Qaneinasab, Z Bayat
2011 J. Chem. Pharm. Res   unpublished
The benzimidazole nucleus is an important heterocyclic ring, and interest in the chemistry,synthesis and microbiology of this pharmacophore continues to be fuelled by its antifungal [1],antitubercular [2], antioxidant [3, 4], and antiallergic [5, 6] properties. In this study Henry's law constants at T = 293.2K are calculated for some Benzimidazole and derivatives drugs in water by Hartree Fock methods at (HF/6-31+G**) level of theory using the Poisson-Boltzmann solvation model.