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Enhancing the light driven modulation of the refractive index in organic photochromic materials: A quantum chemical strategy

Paper ID Volume ID Publish Year Pages File Format Full-Text
27520 44028 2010 8 PDF Available
Title
Enhancing the light driven modulation of the refractive index in organic photochromic materials: A quantum chemical strategy
Abstract

A theoretical investigation based on DFT predictions on 1,2-dithienylperfluorocyclopentene derivatives is presented. Molecules of this class have been demonstrated to show efficient thermally irreversible photochromism for developing optical switches. In particular, by doping a glassy polymer matrix with 1,2-dithienylperfluorocyclopentene derivatives, an optical element with a light induced modulation of the refractive index can be obtained.Here, a simple model is proposed allowing the correlation between the change of the molecular polarizability, upon photoisomerization, to the modulation of the refractive index of the bulk material.Based on this model and on DFT simulations, we suggest criteria for the optimization and design of the bulk material property (i.e. refractive index modulation) by modifying, with suitable chemical substitutions, the molecular and electronic structure of the photochromic species (that is by changing the molecular property, i.e. the molecular polarizability).A systematic analysis of the polarizability changes upon photoisomerization (from the uncolored to the colored form) is carried out for 24 different molecules and correlations with the changes of the electronic and molecular structure are proposed and discussed.

Keywords
Photochromic materials; Molecular polarizability; Refractive index; Lorentz–Lorentz model; Density functional theory
First Page Preview
Enhancing the light driven modulation of the refractive index in organic photochromic materials: A quantum chemical strategy
Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 214, Issue 1, 5 July 2010, Pages 61–68
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering