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American Chemical Society, Journal of Chemical Theory and Computation, 4(4), p. 637-645, 2008

DOI: 10.1021/ct700188w

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Theoretical Investigation of the Geometries and UV−vis Spectra of Poly(l-glutamic acid) Featuring a Photochromic Azobenzene Side Chain

Journal article published in 2008 by Pierre-François Loos, Julien Preat, Adèle D. Laurent, Catherine Michaux, Denis Jacquemin, Eric A. Perpète, Xavier Assfeld ORCID
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

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Abstract

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-PBEO/6-31 1 +G(d,p)//B3LYP/6-311 G(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 cis conformations of azobenzene dyes has been studied. It turns out that the grafted dyes exhibit a red-shift of the pi -> pi* absorption energies mainly due to the auxochromic shift induced by the pepticlic group used to link the chromophoric unit to the polypepticle and that specific interactions between the glutamic side chain and the azobenzene moiety lead to a large blue-shift of the n -> pi* transition.