title: The Adsorption of Reactive Blue 19 Dye onto Cucurbit[8]uril and Cucurbit[6]uril: An Experimental and Theoretical Study.
abstract: The adsorption behavior and mechanism of Reactive Blue 19 (RB19) on cucurbit[6]uril (CB[6]) and cucurbit[8]uril (CB[8]) were investigated. The adsorption isotherm data obtained at different temperatures were fitted well to the Langmuir isotherm, and according to this model, CB[8] and CB[6] exhibited maximum monolayer adsorption capacities of 714.29 and 100.5 mg/g, respectively, at 298.15 K. The adsorption thermodynamic functions ΔG, ΔH, and ΔS were evaluated and revealed that RB19 adsorption onto CB[8] and CB[6] is a spontaneous and enthalpy-driven process. The adsorption process was determined to follow pseudo-second-order kinetics, indicating that chemisorption dominates the adsorption process. Fourier tranform IR spectroscopy, thermogravimetric analysis, and density functional theory (DFT) calculations revealed that the formation of an inclusion complex is the main driving force of adsorption. The phenyl and sulfone moieties of RB19 reside inside the cavity of CB[8], but because of the small cavity, only the sulfone of RB19 resides inside the cavity of CB[6]. Time-dependent DFT calculations revealed that all of the absorption bands of RB19 derive from π → π* transitions, while for the adsorption product of CB[8], the bands located at 590 and 287 nm derive from π → π* transitions and the bands located at 254 and 202 nm mainly derive from intermolecular charge transfer (ICT).
authors.affiliation: College of Chemistry and Chemical Engineering, Wuhan Textile University , Wuhan 430200, China.|Hubei Key Laboratory of Biomass Fiber and Eco-dyeing & Finishing, Wuhan Textile University , Wuhan 430200, China.
authors.forename: Xiaomei
authors.initials: X
authors.lastname: Xie
authors.affiliation: College of Chemistry and Chemical Engineering, Wuhan Textile University , Wuhan 430200, China.|Hubei Key Laboratory of Biomass Fiber and Eco-dyeing & Finishing, Wuhan Textile University , Wuhan 430200, China.
authors.forename: Xiaolei
authors.initials: X
authors.lastname: Li
authors.affiliation: College of Chemistry and Chemical Engineering, Wuhan Textile University , Wuhan 430200, China.|Hubei Key Laboratory of Biomass Fiber and Eco-dyeing & Finishing, Wuhan Textile University , Wuhan 430200, China.
authors.forename: Hanhan
authors.initials: H
authors.lastname: Luo
authors.affiliation: College of Chemistry and Chemical Engineering, Wuhan Textile University , Wuhan 430200, China.|Hubei Key Laboratory of Biomass Fiber and Eco-dyeing & Finishing, Wuhan Textile University , Wuhan 430200, China.
authors.forename: Huijuan
authors.initials: H
authors.lastname: Lu
authors.affiliation: College of Chemistry and Chemical Engineering, Wuhan Textile University , Wuhan 430200, China.|Hubei Key Laboratory of Biomass Fiber and Eco-dyeing & Finishing, Wuhan Textile University , Wuhan 430200, China.
authors.forename: Feifei
authors.initials: F
authors.lastname: Chen
authors.affiliation: College of Chemistry and Chemical Engineering, Wuhan Textile University , Wuhan 430200, China.|Hubei Key Laboratory of Biomass Fiber and Eco-dyeing & Finishing, Wuhan Textile University , Wuhan 430200, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Li
mesh_terms: D000327:Adsorption; D000880:Anthraquinones / Q000737:chemistry*; D001952:Bridged-Ring Compounds / Q000737:chemistry*; D007093:Imidazoles / Q000737:chemistry*; D010316:Particle Size; D011789:Quantum Theory; D013499:Surface Properties; D013816:Thermodynamics; D047028:Macrocyclic Compounds; D000099246:Cucurbit(n)urils
chemical_list: D000880:Anthraquinones; D001952:Bridged-Ring Compounds; D007093:Imidazoles; C507198:cucurbit(8)uril; D047028:Macrocyclic Compounds; D000099246:Cucurbit(n)urils; C454805:cucurbit(6)uril; C024758:Remazol Brilliant Blue R