Theoretical and experimental investigation on the near-infrared and UV–vis spectral regions of a newly synthesized triarylamine electrochromic system
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- 作者：Bruna Clara De Simone (1) desimone@unical.it
Angelo Domenico Quartarolo (1)
Sante Cospito (1)
Lucia Veltri (1)
Giuseppe Chidichimo (1)
Nino Russo (1) nrusso@unical.it - 关键词：Electrochromism – Density functional theory – Electron transfer – Mixed ; valence compound
- 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
- 出版年：2012
- 出版时间：May 2012
- 年：2012
- 卷：131
- 期：5
- 页码：DOI: 10.1007/s00214-
- 全文大小：554.5 KB
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- 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Theoretical and Computational Chemistry
Inorganic Chemistry
Organic Chemistry
Physical Chemistry - 出版者：Springer Berlin / Heidelberg
- ISSN：1432-2234
文摘
A new triarylamine derivative, N,N′-Bis(4-heptanoylamidophenyl)-N,N′-di(4-methoxyphenyl)-1,4-phenylenediamine, with stable electrochromism in near-infrared and visible light regions, has been synthesized and characterized at theoretical and experimental level. The detected and simulated spectra, with and without the presence of an external potential at different values, clearly show that this mixed-valence system undergoes ionization at a low value of the applied potential, and the formed radical cation absorbs in the near-infrared region with an intense peak located at 1,040 nm. Density functional computations give the geometrical structure and absorption properties in very good agreement with experiment, allowing assigning the electronic transition and contributing to an understanding of the electron-transfer process between the two redox centers.