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Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jul 15;128:461-7. doi: 10.1016/j.saa.2014.02.193. Epub 2014 Mar 13.

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.

Author information

1
College of Chemistry and Chemical Engineering, Wuhan Textile University, 430073 Wuhan, China.
2
College of Chemistry and Chemical Engineering, Wuhan Textile University, 430073 Wuhan, China. Electronic address: liwei_whu@sohu.com.

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.

KEYWORDS:

Beta-cyclodextrin; DFT-D3; Inclusion complex; UV–vis spectrum

PMID:
24682062
DOI:
10.1016/j.saa.2014.02.193
[Indexed for MEDLINE]
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