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https://repositorio.ufba.br/handle/ri/3770
metadata.dc.type: | Artigo de Periódico |
Title: | Structural and reactivity analyses of 2-benzylamino-1,4-naphthoquinone by X-ray characterization, electrochemical measurements, and dft single-molecule calculations |
Other Titles: | Química Nova |
Authors: | Cunha, Silvio do Desterro Santos, Luis Fernandes P. Rocha, Zênis N. Rivelino, Roberto Ferrari, Jailton Vencato, Ivo Lariucci, Carlito |
metadata.dc.creator: | Cunha, Silvio do Desterro Santos, Luis Fernandes P. Rocha, Zênis N. Rivelino, Roberto Ferrari, Jailton Vencato, Ivo Lariucci, Carlito |
Abstract: | This study represents an integrated approach towards understanding the electronic and structural aspects of 2-benzylamino-1,4-naphthalenedione, a representative 2-amino-napfthoquinone. To this end, theoretical calculations performed at the B3PW91/6-31+G(d) level of density functional theory, electrochemical and X-ray structural investigation were employed. Two intramolecular H-bonds and other two intermolecular H-bonds were observed, including non-classical interactions. Cyclic voltammogram (CV) and differential pulse voltammetry (DPV) show two pairs of peaks, being each one a monoelectronic process. |
Keywords: | enaminone structural study amino naphthoquinon |
URI: | http://www.repositorio.ufba.br/ri/handle/ri/3770 |
Issue Date: | 2010 |
Appears in Collections: | Artigo Publicado em Periódico (Química) |
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