Experimental and computational investigations on structural, spectroscopic, electronic and thermodynamic, druggability and pharmacokinetics of a hybrid organic-inorganic synthetic arsenate
Abstract:An experimental and theoretical study of the molecular structure of an organic arsenate templated by 4-aminopyridine, with the general formula (C5H7N2)(C5H8N2)[AsO4]·H2O ((4-APH)(4-APH2)[AsO4]·H2O), is presented. The optimized geometry, vibrational frequencies and various thermodynamic parameters of the title compound calculated using DFT methods are in agreement with the experimental values. The theoretical calculations were performed using density functional theory (DFT) method at B3LYP/6-311 + + G(d,p) basi… Show more
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