Chruszcz-Lipska Katarzyna, Szostak Elżbieta
Faculty of Drilling, Oil and Gas, AGH University of Krakow, Mickiewicza 30 Ave., 30-059 Kraków, Poland.
Faculty of Chemistry, Jagiellonian University in Kraków, Gronostajowa 2 Str., 30-387 Kraków, Poland.
Materials (Basel). 2024 Dec 15;17(24):6132. doi: 10.3390/ma17246132.
The large numbers of ion exchange resins used in various industries (food, pharmaceutitics, mining, hydrometallurgy), and especially in water treatment, are based on cross-linked polystyrene and divinylbenzene copolymers with functional groups capable of ion exchange. Their advantage, which makes them environmentally friendly, is the possibility of their regeneration and reuse. Taking into account the wide application of these materials, styrene-divinylbenzene resin with a quaternary ammonium functional group, AmberliteIRA402, was characterized using a well-known and widely used method, FT-IR spectroscopy. As the infrared spectrum of the tested ion exchange resin was rich in bands, its detailed assignment was supported by quantum chemical calculations (DFT/B3LYP/6-31g** and DFT/PCM/B3LYP/6-31g**). Using appropriate 3D models of the resin structure, the optimization of geometry, the infrared spectrum and atomic charges from an atomic polar tensor (APT) were calculated. A detailed description of the infrared spectrum of AmberliteIRA402 resin (Cl form) in the spectral range of 4000-700 cm was performed for the first time. The charge distribution on individual fragments of the resin structure in aqueous solution was also calculated for the first time. These studies will certainly allow for a better understanding of the styrene-divinylbenzene resin interaction in various processes with other substances, particularly in sorption processes.
各种行业（食品、制药、采矿、湿法冶金），尤其是水处理中使用的大量离子交换树脂，是以具有离子交换功能基团的交联聚苯乙烯和二乙烯基苯共聚物为基础的。它们的优点是可以再生和重复使用，这使得它们对环境友好。考虑到这些材料的广泛应用，采用一种著名且广泛使用的方法——傅里叶变换红外光谱法（FT-IR），对具有季铵官能团的苯乙烯-二乙烯基苯树脂Amberlite IRA402进行了表征。由于测试的离子交换树脂的红外光谱谱带丰富，其详细归属得到了量子化学计算（DFT/B3LYP/6-31g** 和 DFT/PCM/B3LYP/6-31g**）的支持。利用树脂结构的适当三维模型，计算了几何结构优化、红外光谱和原子极化张量（APT）的原子电荷。首次对Amberlite IRA402树脂（Cl型）在4000 - 700 cm光谱范围内的红外光谱进行了详细描述。还首次计算了树脂结构在水溶液中各个片段上的电荷分布。这些研究肯定有助于更好地理解苯乙烯-二乙烯基苯树脂在各种过程中与其他物质的相互作用，特别是在吸附过程中。
