Inclusion complexation of chloropropham with β-cyclodextrin: Preparation, characterization and molecular modeling

An inclusion complex between the agrochemical chloropropham (CIPC) and β-cyclodextrin (β-CD) was prepared. A 2:1 host–guest stoichiometry was conformed by elemental analysis. From the phase solubility studies, the calculated stepwise stability constants were K1 = 224.6 L/mol and K2 = 939.2 L/mol, respectively. FT-IR, thermoanalysis and 1H NMR spectra were applied to characterize the complex. It was speculated that the inclusion mode was two β-CD cavities included the chlorophenyl and the isopropyl moiety of one CIPC molecule, which was in agreement with the most predominant configuration optimized by molecular modeling. By complexation with β-CD, the water solubility and the thermal stability of CIPC were prominently improved.

The 3D structure of the inclusion complex CIPC/β-CD.Figure optionsDownload as PowerPoint slideHighlights
• An inclusion complex between β-cyclodextrin and chloropropham was prepared and characterized.
• The 3D structure of the complex was obtained from experimental and theoretical results.
• By complexation with β-cyclodextrin, the water solubility and thermal stability of chloropropham was significantly improved.