• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structures and spectroscopic properties of bis(phthalocyaninato) yttrium and lanthanum complexes: Theoretical study based on density functional theory calculations
【24h】

Structures and spectroscopic properties of bis(phthalocyaninato) yttrium and lanthanum complexes: Theoretical study based on density functional theory calculations

机译：双酞菁钇和镧配合物的结构和光谱性质：基于密度泛函理论计算的理论研究

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

Density functional theory (DFT) calculations were carried out to describe the molecular structures, molecular orbitals, atomic charges, UV-vis absorption spectra, IR, and Raman spectra of bis(phthalocyaninato) rare earth(III) complexes M(Pc)(2) (M = Y, La) as well as their reduced products [M(Pc)(2)](-) (M = Y, La). Good consistency was found between the calculated results and experimental data. Reduction of the neutral M(Pc)(2) to [M(Pc)(2)](-) induces the reorganization of their orbitals and charge distribution and decreases the inter-ring interaction. With the increase of ionic size from Y to La, the inter-ring distance of both the neutral and reduced double-decker complexes M(Pc)(2) and [M(Pc)(2)](-) (M = Y, La) increases, the inter-ring interaction and splitting of the Q bands decrease, and corresponding bands in the IR and Raman spectra show a red shift. The orbital energy level and orbital nature of the frontier orbitals are also described and explained in terms of atomic character. The present work, representing the first systemic DFT study on the bis(phthalocyaninato) yttrium and lanthanum complexes sheds further light on clearly understanding structure and spectroscopic properties of bis(phthalocyaninato) rare earth complexes.
机译：进行了密度泛函理论（DFT）的计算，以描述双（酞菁基）稀土（III）配合物M（Pc）（2）的分子结构，分子轨道，原子电荷，紫外可见吸收光谱，IR和拉曼光谱）（M = Y，La）以及它们的还原产物[M（Pc）（2）]（-）（M = Y，La）。在计算结果和实验数据之间发现良好的一致性。将中性的M（Pc）（2）还原为[M（Pc）（2）]（-）会诱导其轨道和电荷分布的重组，并降低环间相互作用。随着离子尺寸从Y到La的增加，中性和还原双层配合物M（Pc）（2）和[M（Pc）（2）]（-）的环间距离（M = Y ，La）增加，环间相互作用和Q带的分裂减少，并且IR和拉曼光谱中的相应带显示红移。还根据原子特性描述和解释了边界轨道的轨道能级和轨道性质。本工作代表了对双酞菁钇和镧配合物的首次系统DFT研究，为进一步了解双酞菁稀土配合物的结构和光谱性质提供了进一步的思路。

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