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

Quimica nova

Cunha, Silvio¹  Santos, Luis Fernandes P.²  Rocha, Zênis N.³  Ferrari, Jailton⁴  Rivelino, Roberto⁴ 

[1] Universidade Federal da Bahia, Salvador;Universidade Federal da Bahia, Salvador, Brasil;Universidade Federal da Paraíba, João Pessoa, Brasil;Universidade Federal de Goiás, Goiânia, Brasil

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 representsan integrated approach towards understanding the electronic and structural aspectsof 2-benzylamino-1,4-naphthalenedione, a representative 2-amino-napfthoquinone.To this end, theoretical calculations performed at the B3PW91/6-31+G(d) levelof density functional theory, electrochemical and X-ray structural investigationwere employed. Two intramolecular H-bonds and other two intermolecular H-bondswere observed, including non-classical interactions. Cyclic voltammogram (CV)and differential pulse voltammetry (DPV) show two pairs of peaks, being eachone a monoelectronic process.

【 授权许可】

CC BY