title: Theoretical investigation on the inclusion of TCDD with β-cyclodextrin by performing QM calculations and MD simulations.
abstract: The rapid enrichment and detection of trace polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) are currently challenging issues in the field of environmental science. In this paper, by performing quantum chemistry (QM) calculations and molecular dynamics (MD) simulations, we studied the inclusion complexation of 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), a representative PCDD molecule, with β-cyclodextrin (β-CD), one of the widely used compounds in supramolecular chemistry. The calculated results reveal that the stable inclusion complex can be formed in both the gas phase and solvent, which proposes that β-CD may serve as a potential substrate enriching TCDD. The calculated vibrational spectra indicate that the infrared (IR) and Raman spectroscopy may be suitable for the detection of β-CD-modified TCDD. The present theoretical results may be informative to environmental scientists who are devoting themselves to developing effective methods for detection and treatment of POPs.
authors.affiliation: Key Lab of Colloid and Interface Chemistry, Ministry of Education, Institute of Theoretical Chemistry, Shandong University, Jinan 250100, PR China.
authors.forename: Wenxiao
authors.initials: W
authors.lastname: Pan
authors.forename: Dongju
authors.initials: D
authors.lastname: Zhang
authors.forename: Jinhua
authors.initials: J
authors.lastname: Zhan
mesh_terms: D002623:Chemistry Techniques, Analytical; D004463:Ecology; D004784:Environmental Monitoring; D006860:Hydrogen Bonding; D008962:Models, Theoretical; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D000072317:Polychlorinated Dibenzodioxins / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry; D013059:Spectrum Analysis, Raman / Q000379:methods; D013997:Time Factors; D047392:beta-Cyclodextrins / Q000737:chemistry*
chemical_list: D000072317:Polychlorinated Dibenzodioxins; D012997:Solvents; D047392:beta-Cyclodextrins; C031215:betadex