...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems >Studies of substituent effects on the electronic structure and related properties of [Ru(phen)_3]~(2+) ith DFT method
【24h】

Studies of substituent effects on the electronic structure and related properties of [Ru(phen)_3]~(2+) ith DFT method

机译：DFT法研究取代基对[Ru（phen）_3]〜（2+）电子结构及相关性能的影响

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

Studies on the complex [Ru(phen)_3]~(2+) (phen = 1,10-phenanthroline) and its 5,6-di-substituted derivates are carried out using DFT method and B3L YP/LanL2DZ level of theory. The trends in the substituent modification effects caused by the electron-pushing group (OH) and the electron-withdrawing group (F), on the electronic structure and related properties, e.g. the components and the energies of some frontier molecular orbitals, the spectroscopy characteristics, and the net charge populations of some main atoms of the complexes, etc, have been investigated. The computational results show: First, the substituents have some interesting effects on the excited state characteristics of complexes. For the excited states of the complexes, the electron-withdrawing group (F) can activate the main ligand and passivate the co-ligands, whereas the electron-pushing group (OH) can activate different sites of the main ligand (relative to the ground state). Second, both the electron-pushing group (OH) and the electron-withdrawing group (F) can cause a red shift in the electronic ground band. Third, the following characteristics of the atomic charge populations can been seen: Along path (a) R → C5 → C12 → C11 → N1, the atomic negative charges fully alternate with the atomic positive charges for I (R=OH) and III (R=F), and the extent of alternation is greater for III than for I. However, such a atomic charge alternation does not obviously exist for II (R=H). Along path (b) R → C5 → C12 → C4 → C3 → C2 → N1, the atomic charge populations incompletely show alternation for I and III. Changing substituent R can greatly influence charge populations on its neighboring atoms, but it only slightly influences those on farther atoms. Such complicated characteristics of the charge populations in the complexes can be explained by the law of polarity alternation and the idea of polarity interference.
机译：使用DFT方法和B3L YP / LanL2DZ理论水平对[Ru（phen）_3]〜（2 +）（phen = 1,10-菲咯啉）及其5,6-二取代衍生物进行了研究。由推电子基团（OH）和吸电子基团（F）引起的取代基修饰作用对电子结构和相关性能（例如，H 2 O 3）的趋势。研究了一些前沿分子轨道的组成和能量，光谱特征以及配合物的一些主要原子的净电荷总数等。计算结果表明：首先，取代基对配合物的激发态特性有一些有趣的影响。对于配合物的激发态，吸电子基团（F）可以激活主配体并使钝化配体，而推电子基团（OH）可以激活主配体的不同部位（相对于地面）州）。其次，推电子基团（OH）和吸电子基团（F）都会引起电子接地带的红移。第三，可以看到原子电荷总体的以下特征：沿路径（a）R→C5→C12→C11→N1，原子负电荷与I（R = OH）和III（ R = F），并且III的交替程度大于I。但是，II的这种原子电荷交替显然不存在（R = H）。沿路径（b）R→C5→C12→C4→C3→C2→N1，原子电荷团不完全显示出I和III的交替。取代基R的变化会极大地影响其相邻原子上的电荷，但对稍远的原子上的电荷只会产生很小的影响。络合物中电荷总体的这种复杂特征可以用极性交替定律和极性干扰的思想来解释。

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