NDLI: The inclusion complexes between [Zn(dmit)$_{2}$]$^{2−}$ anion and cyclodextrins: studied by induced circular dichroism spectra and density functional theory calculations

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The inclusion complexes between [Zn(dmit)$_{2}$]$^{2−}$ anion and cyclodextrins: studied by induced circular dichroism spectra and density functional theory calculations

Content Provider	Springer Nature Link
Author	Wang, Qi He, Rui Cheng, Xian Lu, Changsheng
Copyright Year	2010
Abstract	A series of inclusion complexes between cyclodextrins (α-, β-, HP-β-, and γ-cyclodextrin, HP-β-cyclodextrin = 2-hydroxypropyl-β-cyclodextrin) and [Zn(dmit)$_{2}$]$^{2−}$ anion (dmit = 1,3-dithiole-2-thione-4,5-dithiolate) were investigated by electronic spectra, induced circular dichroism (ICD) spectra, $^{1}$H-NMR spectra, and quantum chemistry calculations. The stoichiometry of inclusion complexes [Zn(dmit)$_{2}$]$^{2−}$@cyclodextrins in solution was determined by the method of continuous variation. The experimental data showed that inclusion complex [Zn(dmit)$_{2}$]$^{2−}$@β-cyclodextrin adopted 1:2 and 1:1 guest-to-host inclusion ratios in solution, and the inclusion constants (K$_{inclu}$) were computed to be 5.85 × 10$^{7}$ M$^{−2}$ and 1.63 × 10$^{4}$ M$^{−1}$, respectively. In the case of [Zn(dmit)$_{2}$]$^{2−}$@γ-cyclodextrin, the continuous variation method showed the inclusion complex adopted 1:1 guest-to-host ratio and K$_{inclu}$ was determined to be 3.27 × 10$^{4}$ M$^{−1}$. Moreover, inclusion complex [Zn(dmit)$_{2}$]$^{2−}$@HP-β-cyclodextrin showed different inclusion modes in solution as well. Time-dependent density functional theory (TD-DFT) was used to assist assignment of the ICD signals in inclusion complexes [Zn(dmit)$_{2}$]$^{2−}$@cyclodextrins. The p → π* transition of [Zn(dmit)$_{2}$]$^{2−}$ chromophore, which occurred in the cavity of cyclodextrin, was calculated to be perpendicular to C=C double bonds and thus parallel to the symmetric axis of the host. When subject to the well-known Harata and Kodaka’s rule, the TD-DFT calculations coincided very well with the spectroscopic data in elucidation of the p → π* transition relevant ICD signals of [Zn(dmit)$_{2}$]$^{2−}$@cyclodextrins.
Starting Page	231
Ending Page	243
Page Count	13
File Format	PDF
ISSN	09230750
Journal	Journal of Inclusion Phenomena and Macrocyclic Chemistry
Volume Number	69
Issue Number	1-2
e-ISSN	15731111
Language	English
Publisher	Springer Netherlands
Publisher Date	2010-07-30
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Cyclodextrin 1,3-Dithiole-2-thione-4,5-dithiolate p → π* transition Induced circular dichroism TD-DFT calculation Inclusion constant Crystallography Food Science Organic Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry Condensed Matter Physics Food Science

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The inclusion complexes between [Zn(dmit)$_{2}$]$^{2−}$ anion and cyclodextrins: studied by induced circular dichroism spectra and density functional theory calculations

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