STRUCTURAL AND REACTIVITY ANALYSES OF 2-BENZYLAMINO-1,4-NAPHTHOQUINONE BY X-RAY CHARACTERIZATION, ELECTROCHEMICAL MEASUREMENTS, AND DFT SINGLE-MOLECULE CALCULATIONS

被引：6

作者：

Cunha, Silvio ^{[1
,2
]}

Santos, Luis Fernandes P. ^{[1
]}

Rocha, Zenis N. ^{[1
]}

Rivelino, Roberto ^{[3
]}

Ferrari, Jailton ^{[4
]}

Vencato, Ivo ^{[5
]}

Lariucci, Carlito ^{[5
]}

机构：

[1] Univ Fed Bahia, Inst Quim, BR-40170290 Salvador, BA, Brazil

[2] Univ Fed Bahia, Inst Nacl Ciencia & Tecnol Energia & Ambiente, BR-40170290 Salvador, BA, Brazil

[3] Univ Fed Bahia, Inst Fis, BR-40170290 Salvador, BA, Brazil

[4] Univ Fed Paraiba, Dept Quim, Ctr Ciencias Exatas & Nat, BR-58051970 Joao Pessoa, PB, Brazil

[5] Univ Fed Goias, Inst Fis, BR-74001970 Goiania, Go, Brazil

来源：

QUIMICA NOVA | 2010年 / 33卷 / 10期

关键词：

enaminone; structural study; amino naphthoquinone; NOR-BETA-LAPACHONE; MOLLUSCICIDAL ACTIVITY; DERIVATIVES; ENAMINONES; CYCLOPROPENONES; NAPHTHOQUINONE; ACID;

D O I：

10.1590/S0100-40422010001000020

中图分类号：

O6 [化学];

学科分类号：

0703 ;

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.

引用

页码：2108 / 2112

页数：5

共 23 条

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