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

Química Nova

Silvio Cunha¹  Luis Fernandes P. Santos²  Zênis N. Rocha²  Roberto Rivelino²  Jailton Ferrari²  Ivo Vencato²  Carlito Lariucci² 

[1] ,Universidade Federal da Bahia Instituto de Química Salvador BA

关键词: enaminone;    structural study;    amino naphthoquinone;   

DOI  :  10.1590/S0100-40422010001000020

来源: SciELO

【 摘 要 】

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.

【 授权许可】

CC BY-NC   
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