Kubiak Barbara, Muzioł Tadeusz, Jabłoński Mirosław, Radtke Aleksandra, Piszczek Piotr
Department of Inorganic and Coordination Chemistry, Faculty of Chemistry, Nicolaus Copernicus University in Toruń, Gagarina 7, 87-100 Toruń, Poland.
Department of Quantum Chemistry and Atomic Spectroscopy, Faculty of Chemistry, Nicolaus Copernicus University in Toruń, Gagarina 7, 87-100 Toruń, Poland.
Dalton Trans. 2024 Aug 27;53(34):14457-14468. doi: 10.1039/d4dt01710b.
This paper explores the findings on the structures and physicochemical properties of titanium-oxo complexes (TOCs) stabilized by 9-hydroxy-9-fluorenecarboxylate ligands. Two complexes, with the overall formulas [TiO(OPr)(OCH)] (1) and [TiO(OPr)(OCH)(OCEt)] (2), have been synthesized. The structures of the isolated crystals (1 and 2) were determined using single-crystal X-ray diffraction. Molecular structure analysis of the crystals also employed vibrational spectroscopic techniques (IR and Raman), UV-Vis diffuse reflectance spectroscopy (UV-Vis-DRS), and powder X-ray diffraction (XRD). Density functional theory (DFT) was utilized to elucidate the electronic structures of these complexes. Furthermore, the theoretical charge distribution in 1 and 2 and their reactivity were calculated. The results of these investigations suggest that the reactivity of 2 is significantly greater than that of 1.
本文探讨了由9-羟基-9-芴羧酸配体稳定的钛氧配合物（TOC）的结构和物理化学性质。已合成了两种配合物，其通式分别为[TiO(OPr)(OCH)]（1）和[TiO(OPr)(OCH)(OCEt)]（2）。使用单晶X射线衍射确定了分离出的晶体（1和2）的结构。晶体的分子结构分析还采用了振动光谱技术（红外和拉曼）、紫外可见漫反射光谱（UV-Vis-DRS）和粉末X射线衍射（XRD）。利用密度泛函理论（DFT）阐明了这些配合物的电子结构。此外，还计算了1和2中的理论电荷分布及其反应活性。这些研究结果表明，2的反应活性明显高于1。
