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INVITED PAPER

Quantum Chemical DFT and Spectroscopic UV-Vis-NIR Analysis of a Series of Push-Pull Oligothiophenes End-Capped by Amino/Cyanovinyl Groups

In: Computing Letters
Authors:
María Moreno Oliva Department of Physical Chemistry, University of Málaga, 29071, Spain

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Mari Carmen Ruiz Delgado Department of Physical Chemistry, University of Málaga, 29071, Spain

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Juan Casado Department of Physical Chemistry, University of Málaga, 29071, Spain

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M. Manuela M. Raposo Department of Physical Chemistry, University of Málaga, 29071, Spain

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A. Maurício C. Fonseca Department of Physical Chemistry, University of Málaga, 29071, Spain

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Horst Hartmann Department of Physical Chemistry, University of Málaga, 29071, Spain

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Víctor Hernández Department of Physical Chemistry, University of Málaga, 29071, Spain

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Juan T. López Navarrete Department of Physical Chemistry, University of Málaga, 29071, Spain

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Online Publication Date:
06 Mar 2007
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series of push-pull chromophores built around thiophene-based . π-conjugating spacers and bearing various types of amino-donors and cyanovinyl-acceptors have been analyzed by means of UV-Vis- NIR spectroscopic measurements. Density functional theory (DFT) calculations have also been performed to help the assignment of the most relevant electronic features and to derive useful information about the molecular structure of these NLO-phores. The effects of the donor/acceptor substitution in the electronic and molecular properties of the .π -conjugated spacer have been addressed. The effectiveness of the intramolecular charge transfer (ICT) has also been tested as a function of the nature of the end groups (i.e., electron-donating or electron-withdrawing capabilities).

Title:
INVITED PAPER
Article Type:
Research Article
DOI:
https://doi.org/10.1163/157404007779994214
Language:
English
Pages:
1–12
Keywords:
Spectroscopic properties; push-pull oligomers; electronic structure; nonlinear optics; DFT calculations
In:
Computing Letters
In:
Volume 3: Issue 1
Received:
20 Dec 2006
Accepted:
25 Jan 2007
Publisher:
VSP
E-ISSN:
1574-0404
Subjects:
Mathematics & Computer Sciences, Biology

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