...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Coordination chemistry reviews >The Role Of Electronic Delocalization In Transition Metal Complexes From The Electron Localization Function And The Quantum Theory Of Atoms In Molecules Viewpoints
【24h】

The Role Of Electronic Delocalization In Transition Metal Complexes From The Electron Localization Function And The Quantum Theory Of Atoms In Molecules Viewpoints

机译：从电子局部化函数和原子的量子理论出发，电子离域在过渡金属配合物中的作用

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

Electronic delocalization is invoked in many textbooks as the driving force of several fundamental phenomena such as conjugation, hyperconjugation, and aromaticity. These phenomena are important to explain structure, stability, and reactivity not only of classical organic compounds but also of many inorganic, organometallic, and all-metal cluster species. There are a number of available theoretical methods to quantify the electron localization/delocalization in molecules. In this review, we concentrate our efforts in the description of those studies that analyze electron delocalization in transition metal complexes employing the two most widespread techniques to measure delocalization: the electron localization function and the electron sharing indices obtained in the framework of the quantum theory of atoms in molecules. While the former enables the localization of regions in the molecular space where electrons concentrate leading to chemically significant regions such as bonds or lone pairs, the latter provides an atomic subdivision of the molecular space where each atom localizes a certain number of electrons. The joint effort of these techniques has already been proven as one of the most powerful methods to understand the chemical bonding. We show that theoretical studies of electron delocalization improve significantly our understanding of the bonding mechanism, structural properties, and reactivity of transition metal species.
机译：在许多教科书中，电子离域是许多基本现象（例如共轭，超共轭和芳香性）的驱动力。这些现象不仅对于解释经典有机化合物的结构，稳定性和反应性，而且对于许多无机，有机金属和全金属簇物种的解释都非常重要。有许多可用的理论方法来量化分子中的电子定位/离域。在这篇综述中，我们集中精力描述那些分析过渡金属配合物中电子离域的研究，这些研究使用两种最普遍的技术来测量离域：电子局域函数和在电子的量子理论框架下获得的电子共享指数。分子中的原子。前者可以使分子空间中电子集中的区域发生局部化，从而形成化学上重要的区域，例如键或孤对，而后者则提供了分子空间的原子细分，其中每个原子局部化了一定数量的电子。这些技术的共同努力已被证明是了解化学键合的最有效方法之一。我们表明，电子离域的理论研究大大提高了我们对过渡金属物种的键合机理，结构性质和反应性的理解。

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