Structural and reactivity analyses of 2-benzylamino-1,4-naphthoquinone by X-ray characterization, electrochemical measurements, and dft single-molecule calculations

AUTOR(ES)

Cunha, Silvio, Santos, Luis Fernandes P., Rocha, Zênis N., Rivelino, Roberto, Ferrari, Jailton, Vencato, Ivo, Lariucci, Carlito

FONTE

Química Nova

DATA DE PUBLICAÇÃO

2010

RESUMO

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.

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