Pajuelo-Corral Oier, García Jose Angel, Castillo Oscar, Luque Antonio, Mendicute-Fierro Claudio, Rodríguez-Diéguez Antonio, Cepeda Javier
Departamento de Química Aplicada, Facultad de Química, Universidad del País Vasco/Euskal Herriko Unibertsitatea (UPV/EHU), 20018 Donostia, Spain.
Departamento de Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco/Euskal Herriko Unibertsitatea (UPV/EHU), 48940 Leioa, Spain.
Molecules. 2023 Jul 25;28(15):5643. doi: 10.3390/molecules28155643.
The present study reports on a 2D lamellar coordination polymer (CP) of {[Zn(µ-pmdc)(HO)]·HO} formula (pmdc = pyrimidine-4,6-dicarboxylate). This CP is synthesized under an appropriate acid-base reaction between the gently mortared reagents in the solid state through a solvent-free procedure that avoids the presence of concomitant byproducts. The X-ray crystal structure reveals the occurrence of Zn entities connected through carboxylate groups of pmdc, which behave as triconnected nodes, giving rise to six-membered ring-based layers that are piled up through hydrogen bonding interactions. In addition to a routine physico-chemical characterization, the thermal evolution of the compound has been studied by combining thermogravimetric and thermodiffractometric data. The photoluminescence properties are characterized in the solid state and the processes governing the spectra are described using time-dependent density-functional theory (TD-DFT) with two different approaches employing different program packages. The emissive capacity of the material is further analyzed according to the dehydration and decreasing temperature of the polycrystalline sample.
本研究报道了一种化学式为{[Zn(µ-pmdc)(HO)]·HO}的二维层状配位聚合物（CP）（pmdc = 嘧啶-4,6-二羧酸）。该CP是通过无溶剂程序，在固态下将研磨后的试剂进行适当的酸碱反应合成的，此过程避免了副产物的产生。X射线晶体结构表明，锌实体通过pmdc的羧酸根基团相连，这些羧酸根基团作为三连接节点，形成了基于六元环的层，这些层通过氢键相互作用堆积在一起。除了常规的物理化学表征外，还通过结合热重分析和热衍射数据研究了该化合物的热演化过程。对固态下的光致发光性质进行了表征，并使用含时密度泛函理论（TD-DFT），采用两种不同的程序包，用两种不同的方法描述了控制光谱的过程。根据多晶样品的脱水和降温情况，进一步分析了该材料的发光能力。
