Modulation of the Refractive Index by Photoisomerization of Diarylethenes: Theoretical Modeling

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• 作者：Guido Callierotti ; Andrea Bianco ; Chiara Castiglioni ; Chiara Bertarelli ; Giuseppe Zerbi
• 刊名：Journal of Physical Chemistry A
• 出版年：2008
• 出版时间：August 14, 2008
• 年：2008
• 卷：112
• 期：32
• 页码：7473-7480
• 全文大小：166K
• 年卷期：v.112,no.32(August 14, 2008)
• ISSN：1520-5215

文摘

Molecular polarizabilities of photochromic diarylethenes bearing different chemical groups as substituents have been calculated by density functional theory (DFT) simulations with the aim to obtain an estimate of the refractive index of a glassy matrix containing diarylethenes as active species. Simple models have been introduced in order to take into account the effects that occur in bulk materials. The results obtained show that the choice of suitable substituents enhances the modulation of the refractive index driven by the photochromic reaction; moreover, the trends predicted are consistent with the experimental data. This opens the way to use quantum chemical predictions on model molecules to foresee performances relative to the photoinduced modulation of the refractive index in bulk materials.