Skip navigation
Skip navigation

Theoretical investigation of the geometries and UV/Vis spectra of Poly(L-glutamic acid) featuring photochromic azobenzene side chain

Loos, Pierre-Francois; Preat, Julien; Laurent, Adele D; Michaux, Catherine; Jacquemin, Denis; Perpete, Eric A; Assfeld, Xavier


The geometries and UV-vis spectra of azobenzene dyes grafted as a side chain on poly(L-glutamic acid) have been investigated using a combination of quantum mechanics/molecular mechanics (QM/MM) and time-dependent density functional theory (TD-DFT) methods at the TD-PBE0/6-311+G(d,p)//B3LYP/6-311G(d, p):Amber ff99 level of theory. The influence of the secondary structure of the polypeptide on the electronic properties of both the trans and els conformations of azobenzene dyes has been studied....[Show more]

CollectionsANU Research Publications
Date published: 2008
Type: Journal article
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct700188w


File Description SizeFormat Image
01_Loos_Theoretical_investigation_of_2008.pdf989.08 kBAdobe PDFThumbnail

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  19 May 2020/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator