title: TDDFT study of UV-vis spectra of permethrin, cypermethrin and their beta-cyclodextrin inclusion complexes: a comparison of dispersion correction DFT (DFT-D3) and DFT.
abstract: A comparative study of DFT and DFT-D3 has been carried out on the UV-vis absorption of permethrin, cypermethrin and their β-cyclodextrin inclusion complexes. The TDDFT method with PCM (or COSMO) model was adopted and B3LYP, BLYP and BLYP-D3 functionals were selected. Comparing the simulated spectra with experimental one, we can notice that pure BLYP functional can better reproduce the UV-vis spectra than hybrid B3LYP, but empirical dispersion corrections BLYP-D3 has better performance than BLYP. BLYP-D3 calculations reveal that the main absorption bands of permethrin and cypermethrin arise from the π→π(*) transition, after encapsulated by β-CD to form inclusion complexes, the host-guest intermolecular charge transfer (ICT) makes the main absorption bands to be changed significantly in wavelength and intensity.
authors.affiliation: College of Chemistry and Chemical Engineering, Wuhan Textile University, 430073 Wuhan, China.
authors.forename: Feifei
authors.initials: F
authors.lastname: Chen
authors.affiliation: College of Chemistry and Chemical Engineering, Wuhan Textile University, 430073 Wuhan, China.
authors.forename: Yujiao
authors.initials: Y
authors.lastname: Wang
authors.affiliation: College of Chemistry and Chemical Engineering, Wuhan Textile University, 430073 Wuhan, China.
authors.forename: Xiaomei
authors.initials: X
authors.lastname: Xie
authors.affiliation: College of Chemistry and Chemical Engineering, Wuhan Textile University, 430073 Wuhan, China.
authors.forename: Meng
authors.initials: M
authors.lastname: Chen
authors.affiliation: College of Chemistry and Chemical Engineering, Wuhan Textile University, 430073 Wuhan, China. Electronic address: liwei_whu@sohu.com.
authors.forename: Wei
authors.initials: W
authors.lastname: Li
mesh_terms: D026023:Permethrin / Q000737:chemistry*; D011722:Pyrethrins / Q000737:chemistry*; D047392:beta-Cyclodextrins / Q000737:chemistry*
chemical_list: D011722:Pyrethrins; D047392:beta-Cyclodextrins; C017160:cypermethrin; D026023:Permethrin
keywords: Beta-cyclodextrin; DFT-D3; Inclusion complex; UV–vis spectrum