fulltext.study @t Gmail

Tuning the optical properties of dithienylethenes: Theoretical insights

Paper ID Volume ID Publish Year Pages File Format Full-Text
26801 43979 2012 12 PDF Available
Title
Tuning the optical properties of dithienylethenes: Theoretical insights
Abstract

A class of dithienylethenes and its possible derivatives is explored with Density Functional Theory (DFT) and Time-Dependent DFT methods. After a comparison of different functional performances, 15 dithienylethenes have been submitted to calculation at the B1B95/6-311G(d,p) level in order to get further insights on the substitution impact on the energetic and optical properties of both isomers. Aromatic, donor, acceptor and donor/acceptor series are investigated. Simultaneously, in a context of molecular design of new compounds with interesting spectroscopic properties, theoretical absorption features are linearly correlated to the experimental Hammet parameter σR, which allows a fast and efficient prediction of the first absorption wavelength.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► TD-DFT is used to investigate the spectral properties of dithienylethenes. ► The features of both open and closed-ring isomers are investigated. ► Open and closed isomers behave differently upon substitution effect. ► σR Hammet parameters reproduce the evolution of the first transition wavelength. ► Substituents with large σR enhance the contrast between on and off states.

Keywords
Photochromism; Dithienylethene; Optical properties; TD-DFT; Substitution impact; Hammet parameters
First Page Preview
Tuning the optical properties of dithienylethenes: Theoretical insights
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us
Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 247, 1 November 2012, Pages 30–41
Authors
, , ,
Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us