• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Electronic and optical properties of [Au(CH3CSS)]4 cluster. A quantum chemistry study
【24h】

Electronic and optical properties of [Au(CH3CSS)]4 cluster. A quantum chemistry study

机译：[AU（CH3CSS）] 4集群的电子和光学性质。量子化学研究

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The uses of the sulfur–gold bond in the design of new molecular clusters have gained increasing attention in recent years. Their size and shape are diverse providing a wide variety of optical and electronic properties. Here we present a computational study of the absorption and emission properties of a small [Au(dithioacetate)] _(4) cluster as a model for these systems. The electronic structure of the Au _(4) S _(8) core of this cluster permits rationalization of the source of the optical properties and how these are connected with that specific structural scaffold. Due to the complex nature of the aurophilic intramolecular interactions taking place in this system, several methods were used, such as the MP2, SCS-MP2, PBE-D3, and TPSS-D3 levels; both in gas and solvent phases. The absorption spectra of the cluster were calculated by the single excitation time-dependent-DFT (TD-DFT) method, CC2, SCS-CC2, and ADC(2) levels. The ab initio correlated calculations and previously reported experimental data have been used to assess the performance of our calculations. Moreover, the emission T _(1) –S _(o) transition was calculated, where the SCS-CC2 level showed an excellent agreement with the experimental results. The core Au _(4) S _(8) was identified as mainly responsible for the absorption and emission transitions according to the theoretical model.
机译：近年来，新的分子集群设计中的硫磺金键的用途越来越受到关注。它们的尺寸和形状是多样的，提供各种光学和电子特性。在这里，我们介绍了小[Au（二乙酸）] _（4）簇的吸收和排放性能作为这些系统的模型的计算研究。该集群的AU _（4）S _（8）核的电子结构允许合理化光学性质来源以及这些结构与该特定结构支架有线。由于在该系统中进行的嗜睡性分子内相互作用的复杂性，使用了几种方法，例如MP2，SCS-MP2，PBE-D3和TPS-D3水平;含有气体和溶剂阶段。通过单一激发时间依赖性-DFT（TD-DFT）方法，CC2，SCS-CC2和ADC（2）水平来计算簇的吸收光谱。 AB Initio相关的计算和先前报告的实验数据已被用于评估我们计算的性能。此外，计算发射T _（1）-S _（O）转变，其中SCS-CC2水平显示出与实验结果的良好协议。核心Au _（4）S _（8）被确定为主要负责根据理论模型的吸收和排放过渡。

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