Detection of Nitroaromatic Explosives Based on Fluorescence Quenching of Silafluorene- and Silole-Containing Polymers: A Time-Dependent Density Functional Theory Study
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- 作者：Burcu Dedeoglu ; Antonio Monari ; Thibaud Etienne ; Viktorya Aviyente ; Alimet Sema 脰zen
- 刊名：Journal of Physical Chemistry C
- 出版年：2014
- 出版时间：October 16, 2014
- 年：2014
- 卷：118
- 期：41
- 页码：23946-23953
- 全文大小：425K
- ISSN：1932-7455
文摘
Poly(silafluorene-phenylenedivinylene)s and poly((tetraphenyl)-silole- phenylenedivinylene)s are promising materials to be used as chemical sensors for explosives detection. The optoelectronic properties of these polymers as well as their constituent units have been investigated by modeling the properties of their excited states. Natural Transition Orbital analysis and topological 蠒S descriptor assessment have been used to qualitatively and quantitatively characterize the physical nature of the transitions constituting the absorption spectra. The main transitions observed in all oligomers are associated to be a 蟺鈥撓€* transition of the bridging moiety. Lower energy transitions of charge transfer character are further considered to understand the fluorescence quenching mechanism upon the complexation of these polymers with the analytes. Indeed the charge-transfer character of the first excited state leads to the emergence of thermal deactivation channels and hence to luminescence quenching.