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https://hdl.handle.net/1822/64349
Título: | Quantum chemical DFT and spectroscopic UV-Vis-NIR analysis of a series of push-pull oligothiophenes end capped by amino-cyanovinyl groups |
Autor(es): | Oliva, M. M. Delgado, M. C. R. Casado, J. Raposo, M. Manuela M. Fonseca, A. M. Hartmann, H. |
Palavras-chave: | Synthesis DFT Studies Oligothiophenes push-pull pi-congugated molecules UV-Vis spectroscopy Raman spectroscopy electrochemistry band-gap |
Data: | 2007 |
Editora: | Brill Academic Publishers |
Revista: | Computing Letters |
Citação: | Oliva, M. M.; Delgado, M. C. R.; Casado, J.; Raposo, M. M. M., Fonseca, A. M. C.; Hartmann, H.; Hernández, V.; López Navarrete, J. T. Quantum chemical DFT and spectroscopic UV-Vis-NIR analysis of a series of push-pull oligothiophenes end capped by amino-cyanovinyl groups. Computing Letters 2007, 3(1), 1-12. doi 10.1163/157404007779994214 |
Resumo(s): | A series of push-pull chromophores built around thiophene-based -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 -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). |
Tipo: | Artigo |
URI: | https://hdl.handle.net/1822/64349 |
DOI: | 10.1163/157404007779994214 |
ISSN: | 1574-0404 |
Versão da editora: | https://brill.com/view/journals/cole/3/1/article-p1_1.xml |
Arbitragem científica: | yes |
Acesso: | Acesso aberto |
Aparece nas coleções: | CDQuim - Artigos (Papers) |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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Manuscript.pdf | Abstract | 1,05 MB | Adobe PDF | Ver/Abrir |
Quantum_Chemical_DFT_and_Spectroscopic_U.pdf Acesso restrito! | 1,55 MB | Adobe PDF | Ver/Abrir |