期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 122, 期 19, 页码 4628-4634出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.8b02663
关键词
-
资金
- National Agency for Research (ANR) [ANR-16-CE08-0003-01]
- Agence Nationale de la Recherche (ANR) [ANR-16-CE08-0003] Funding Source: Agence Nationale de la Recherche (ANR)
Herein we report a joint experimental and theoretical investigation on two tetranuclear Cu(l) clusters stabilized by halide ligands. These clusters are of high interest due to their spectroscopic and optical properties, more precisely both clusters exhibit thermochromism. The compounds synthesized by the hydrothermal method have been characterized by singlecrystal X-ray diffraction, UV-visible spectroscopy and quantum calculations. Modeled structures have been investigated by means of DFT and TD-DFT methods. Anharmomc compuniations have been performed to better achieve the vibrational investigation. Computations of the triplet excited states permit us to get more insights into the structure and electronic structure of the excited states responsible for the luminescence properties. Calculations are m agreeminnt with the observed phosphorescence wavelengths.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据