Rodrigues Jéssica A O, da Silva Carliana R, Lima Antonio D S G, de Oliveira Neto João G, Bordallo Heloisa N, Antonino Rayane S C M Q, Lage Mateus R, Dos Santos Adenilson O, de Sousa Francisco F
Center for Social Sciences of Imperatriz, Federal University of Maranhão - UFMA, 65900-410 Imperatriz, MA, Brazil; Coordination of the Science and Technology Course, Federal University of Maranhão - UFMA, 65800-000 Balsas, MA, Brazil.
Niels Bohr Institute, Faculty of Science, University of Copenhagen, Denmark; Coordination of the Science and Technology Course, Federal University of Maranhão - UFMA, 65800-000 Balsas, MA, Brazil.
Spectrochim Acta A Mol Biomol Spectrosc. 2025 Jan 15;325:125057. doi: 10.1016/j.saa.2024.125057. Epub 2024 Aug 28.
Azithromycin ethanol solvate monohydrate [CHNO0.5(CHO)HO], abbreviated by AZM-MH-EtOH, was synthesized by slow evaporation method and investigated by powder X-ray diffraction, Raman and infrared (IR) spectroscopy combined with density functional theory (DFT) studies. Electronic and vibrational properties were properly investigated based on a theoretical study of solvation effects, using implicit solvation and solute electron density models. The electronic and vibrational studies were evaluated under aqueous, ethanolic, and vacuum conditions. The electronic structure calculations indicated that the AZM-MH-EtOH is chemically more stable in solvents compared to vacuum condition. Ultraviolet-visible (UV-vis) measurements confirmed the stability of the material in ethanolic medium, due to higher absorbance values compared to the aqueous medium. Vibrational changes were observed in the Raman and IR bands, which have connection with hydrogen bonds. The experimental vibration modes showed better accordance with the predicted modes' values under solvation effects, but a slight divergence is noticed when we compared to vibration modes obtained in vacuum. Furthermore, the results have revealed a greater affinity profile of AZM-MH-EtOH for water and ethanol solvents compared to theoretical data under vacuum condition.
阿奇霉素乙醇溶剂化物一水合物[CHNO0.5(CHO)HO]，简称为AZM-MH-EtOH，通过缓慢蒸发法合成，并通过粉末X射线衍射、拉曼光谱和红外（IR）光谱结合密度泛函理论（DFT）研究进行了研究。基于溶剂化效应的理论研究，使用隐式溶剂化和溶质电子密度模型对电子和振动性质进行了适当研究。在水性、乙醇性和真空条件下对电子和振动研究进行了评估。电子结构计算表明，与真空条件相比，AZM-MH-EtOH在溶剂中化学稳定性更高。紫外可见（UV-vis）测量证实了该材料在乙醇介质中的稳定性，因为与水性介质相比，其吸光度值更高。在拉曼光谱和红外光谱带中观察到了与氢键相关的振动变化。实验振动模式在溶剂化效应下与预测模式值显示出更好的一致性，但与在真空中获得的振动模式相比，存在轻微差异。此外，结果表明，与真空条件下的理论数据相比，AZM-MH-EtOH对水和乙醇溶剂具有更大的亲和性。
