title: Inclusion complexation of chloropropham with β-cyclodextrin: preparation, characterization and molecular modeling.
abstract: 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 K(1)=224.6L/mol and K(2)=939.2L/mol, respectively. FT-IR, thermoanalysis and (1)H 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.
authors.affiliation: State Key Laboratory of Applied Organic Chemistry, Lanzhou University, Lanzhou 730000, PR China.
authors.forename: Xia
authors.initials: X
authors.lastname: Ge
authors.forename: Jiang
authors.initials: J
authors.lastname: He
authors.forename: Fengming
authors.initials: F
authors.lastname: Qi
authors.forename: Ying
authors.initials: Y
authors.lastname: Yang
authors.forename: Zheng
authors.initials: Z
authors.lastname: Huang
authors.forename: Ruihua
authors.initials: R
authors.lastname: Lu
authors.forename: Lizhen
authors.initials: L
authors.lastname: Huang
mesh_terms: D011232:Chemical Precipitation; D002748:Chlorpropham / Q000737:chemistry* / Q000378:metabolism; D003198:Computer Simulation; D004347:Drug Interactions; D006540:Herbicides / Q000737:chemistry / Q000378:metabolism; D046911:Macromolecular Substances / Q000138:chemical synthesis* / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008954:Models, Biological; D008958:Models, Molecular; D044367:Phase Transition; D012995:Solubility; D017550:Spectroscopy, Fourier Transform Infrared; D013818:Thermogravimetry; D047392:beta-Cyclodextrins / Q000737:chemistry* / Q000378:metabolism
chemical_list: D006540:Herbicides; D046911:Macromolecular Substances; D047392:beta-Cyclodextrins; D002748:Chlorpropham