...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Structural Chemistry >Reactivity and Fe complexation analysis of a series of quinoxaline derivatives used as steel corrosion inhibitors
【24h】

Reactivity and Fe complexation analysis of a series of quinoxaline derivatives used as steel corrosion inhibitors

机译：用作钢腐蚀抑制剂的一系列喹喔啉衍生物的反应性和Fe络合分析

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The B3LYP/6-31G(d,p) calculations were conducted to establish a correlation between structural electronic properties and corrosion inhibition efficiencies of four quinoxaline derivatives. The Fukui functions reflecting the local reactivity centers were investigated to determine the Fe-complexes by the studied ligands. Three spin multiplicities were examined and the quintet complexes were the most stable. Five types of interactions between Fe and quinoxaline compounds were studied, i.e., Fe-2S, Fe-2O, Fe-phi, Fe-S, and Fe-O among 10 complexes. While the calculated binding energies of the chelating bidentate complexes Fe-2O/2S were the lowest, Fe-phi presented a higher energy value without loss of aromaticity.
机译：进行B3LYP / 6-31G（D，P）计算以确定结构电子性质与四种喹喔啉衍生物的腐蚀抑制作用之间的相关性。 研究了反映局部反应性中心的福禄功能，以通过研究的配体确定Fe-复合物。 检查了三种旋转多重性，Quintet复合物是最稳定的。 研究了Fe和喹喔啉化合物之间的五种类型的相互作用，即Fe-2S，Fe-2 O，Fe-Phi，Fe-S和Fe-O在10个络合物中。 虽然螯合的二齿络合物Fe-2O / 2s的计算的结合能量是最低的，但Fe-Phi呈现较高的能量值而不会损失芳香性。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号