title: Molecular dynamics simulation and TDDFT study of the structures and UV-vis absorption spectra of MCT-β-CD and its inclusion complexes.
abstract: In this research, the inclusion ratios and inclusion constants of MCT-β-CD/PERM and MCT-β-CD/CYPERM inclusion complexes were measured by UV-vis and fluorescence spectroscopy. The inclusion ratios are both 1:1, and the inclusion constants are 60 and 342.5 for MCT-β-CD/PERM and MCT-β-CD/CYPERM, respectively. The stabilities of inclusion complexes were investigated by MD simulation. MD shows that VDW energy plays a vital role in the stability of inclusion complex, and the destruction of inclusion complex is due to the increasing temperature. The UV-vis absorption spectra of MCT-β-CD and its inclusion complexes were studied by time-dependent density functional theory (TDDFT) method employing BLYP-D3, B3LYP-D3 and M06-2X-D3 functionals. BLYP-D3 well reproduces the UV-vis absorption spectrum and reveals that the absorption bands of MCT-β-CD mainly arise from n→π(∗) and n→σ(∗) transition, and those of inclusion complexes mainly arise from intramolecular charge transfer (ICT). ICT results in the shift of main absorption bands of MCT-β-CD.
authors.affiliation: College of Chemistry and Chemical Engineering, Wuhan Textile University, Wuhan 430073, PR China.
authors.forename: Huijuan
authors.initials: H
authors.lastname: Lu
authors.affiliation: College of Chemistry and Chemical Engineering, Wuhan Textile University, Wuhan 430073, PR China.
authors.forename: Yujiao
authors.initials: Y
authors.lastname: Wang
authors.affiliation: College of Chemistry and Chemical Engineering, Wuhan Textile University, Wuhan 430073, PR China.
authors.forename: Xiaomei
authors.initials: X
authors.lastname: Xie
authors.affiliation: College of Chemistry and Chemical Engineering, Wuhan Textile University, Wuhan 430073, PR China.
authors.forename: Feifei
authors.initials: F
authors.lastname: Chen
authors.affiliation: College of Chemistry and Chemical Engineering, Wuhan Textile University, Wuhan 430073, PR China. Electronic address: liwei_whu@sohu.com.
authors.forename: Wei
authors.initials: W
authors.lastname: Li
mesh_terms: D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D026023:Permethrin / Q000737:chemistry*; D011722:Pyrethrins / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D013816:Thermodynamics; D047392:beta-Cyclodextrins / Q000138:chemical synthesis / Q000737:chemistry*
chemical_list: D011722:Pyrethrins; D047392:beta-Cyclodextrins; C000610466:monochlorotriazinyl-beta-cyclodextrin; C017160:cypermethrin; D026023:Permethrin
keywords: MCT-β-CD; MD; TDDFT; UV–vis absorption spectrum