| 論文名 |
Photophysical properties and conformational effects on the circular dichroism of an azobenzene-cyclodextrin [1]rotaxane and its molecular components. |
| 著者 |
Simone Di Motta
Tommaso Avellini
Serena Silvi
Margherita Venturi
Xiang Ma
He Tian
Alberto Credi
Fabrizia Negri
|
| キーワード |
|
| 出版年月 |
1970年1月 |
| 発表先 |
Chemistry. 2013 Feb 25;19(9):3131-8. |
| WEBサイト |
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| 論文概要（和文） |
アゾベンゼン-シクロデキストリン[1]ロタキサンとその分子成分の円二色性に対する光物理的性質と立体配座の影響。 |
| 論文概要（英文） |
The photophysical properties of a multicomponent [1]rotaxane bearing a β-cyclodextrin ring covalently connected to an axle comprising an azobenzene photoisomerisable moiety and a naphthalimide-type fluorescent stopper are investigated by a combined experimental and computational study. The absorption and fluorescence spectra, and particularly the induced circular dichroism (ICD) signal, are determined. The latter shows a sign relation that cannot be rationalised in terms of the simple general rules commonly employed to analyse the ICD spectra of achiral guests encircled by chiral hosts. To assist the interpretation of experimental results, DFT and time-dependent (TD) DFT calculations are performed to explore the availability of low-energy conformations and to model their spectroscopic response. Molecular dynamics simulations performed in water show the interconversion of a number of conformers, the contribution of which to the ICD signal is in agreement with the observation. |
