The ligand-to-metal charge transfer (LMCT) transitions of [Re(dmpe)₃]²⁺ (dmpe = bis-1,2-(dimethylphosphino)ethane) were interrogated using UV/Vis absorbance spectroscopy, photoluminescence spectroscopy, and time-dependent density functional theory. The solvent dependence of the lowest energy charge transfer transition was quantified; no solvatochromism was observed. TD-DFT calculations reveal the dominant LMCT transition is highly symmetric and delocalized involving all phopshine ligand donors in the charge transfer, providing an understanding for the absence of solvatochromism of [Re(dmpe)₃]²⁺.

中文翻译：

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[Re(dmpe)3]2+的配体-金属电荷转移激发态

_{[Re(dmpe) 3} ] ²⁺ (dmpe = bis-1,2-(dimethylphosphino)ethane)的配体-金属电荷转移 (LMCT) 跃迁使用 UV/Vis 吸收光谱、光致发光光谱和时间进行了研究依赖密度泛函理论。量化了最低能量电荷转移跃迁的溶剂依赖性；没有观察到溶剂致变色。TD-DFT 计算表明，主要的 LMCT 跃迁是高度对称的和离域的，涉及电荷转移中的所有膦配体供体，这有助于理解 [Re(dmpe) ₃ ] ²⁺不存在溶剂化致变色现象。