Theoretical investigation on the inclusion of TCDD with β-cyclodextrin by performing QM calculations and MD simulations

Journal of Hazardous Materials

Volumn 192, Issue 3, 2011, Pages 1780-1786

  Pan, Wenxiao ^a   Zhang, Dongju ^a   Zhan, Jinhua ^a  

^a SHANDONG UNIVERSITY   (China)

Author keywords

Cyclodextrin; Inclusion mechanism; TCDD; Theoretical simulations

Indexed keywords

2 ,3 ,7 ,8 TETRACHLORODIBENZO P DIOXINS; ENVIRONMENTAL SCIENCE; ENVIRONMENTAL SCIENTISTS; GASPHASE; INCLUSION COMPLEX; INCLUSION COMPLEXATION; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; POLYCHLORINATED DIBENZO-P-DIOXINS; POLYCHLORINATED DIBENZOFURANS; POTENTIAL SUBSTRATE; TCDD; THEORETICAL INVESTIGATIONS; THEORETICAL RESULT; THEORETICAL SIMULATION;

MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; RAMAN SPECTROSCOPY; SUPRAMOLECULAR CHEMISTRY;

ORGANIC POLLUTANTS;

2,3,7,8 TETRACHLORODIBENZO PARA DIOXIN; BETA CYCLODEXTRIN;

COMPLEXATION; DETECTION METHOD; ENRICHMENT; ENVIRONMENTAL ASSESSMENT; INFRARED SPECTROSCOPY; MOLECULAR ANALYSIS; PCDD; PCDF; QUANTUM MECHANICS; RAMAN SPECTROSCOPY; SOLVENT; SUBSTRATE; TCDD; THEORETICAL STUDY;

ARTICLE; CHEMICAL STRUCTURE; INFRARED SPECTROSCOPY; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; RAMAN SPECTROMETRY;

BETA-CYCLODEXTRINS; CHEMISTRY TECHNIQUES, ANALYTICAL; ECOLOGY; ENVIRONMENTAL MONITORING; HYDROGEN BONDING; MODELS, THEORETICAL; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; SOLVENTS; SPECTRUM ANALYSIS, RAMAN; TETRACHLORODIBENZODIOXIN; TIME FACTORS;

EID: 80052028876     PISSN: 03043894     EISSN: 18733336     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2011.07.010     Document Type: Article

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