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

Química Nova

Rocha, Zênis N.¹  Universidade Federal de Goiás, Goiânia, Brasil¹  Ferrari, Jailton¹  Rivelino, Roberto¹  Universidade Federal da Bahia, Salvador, Brasil¹  Cunha, Silvio¹  Universidade Federal da Paraíba, João Pessoa, Brasil¹  Lariucci, Carlito¹  Santos, Luis Fernandes P.¹  Universidade Federal da Bahia, Salvador¹  Vencato, Ivo¹ 

关键词: enaminone;    structural study;    amino naphthoquinone.;   

DOI  :  10.1590/S0100-40422010001000020

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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】

Unknown