title: Rationalization of drug complexation in aqueous solution by use of Hückel frontier molecular orbitals.
abstract: The complexation of certain drug molecules with niacinamide in aqueous solution was explained by the application of Hückel frontier molecular orbital calculations. A linear relationship was observed between the association constants derived from phase solubility studies and the interaction energy predicted by frontier molecular orbital calculations.
mesh_terms: D055598:Chemical Phenomena; D002621:Chemistry; D008433:Mathematics; D009536:Niacinamide; D004364:Pharmaceutical Preparations; D012995:Solubility
chemical_list: D004364:Pharmaceutical Preparations; D009536:Niacinamide