Dipartimento di Scienze e Tecnologie Agroambientali, Università di Bologna, Viale G. Fanin 44, 40127 Bologna, Italy.
Langmuir. 2010 Jun 15;26(12):9524-32. doi: 10.1021/la9049132.
A combined experimental and computational study of the interactions of three sulfonamides--sulfadiazine, sulfamethazine, and sulfachloropyridazine--embedded into the cages of high silica zeolite Y is here proposed. For all host-guest systems, the close vicinity of aromatic rings with zeolite framework was evidenced by multidimensional and multinuclear ((1)H, (13)C, (29)Si) SS-NMR measurements. Host-guest and guest-guest interactions were also elucidated by in situ FTIR spectroscopy and confirmed by ab initio computational modeling. Single molecules of sulfamethazine and sulfachloropyridazine were stabilized inside the zeolite cage by the vicinity of methyl and amino groups, respectively. Sulfadiazine is present in both monomeric and dimeric forms. Multiple weak H-bonds and van der Waals type interactions between organic molecules and zeolite are responsible for the irreversible extraction from water of all the examined sulfa drugs.
本文提出了一种将三种磺胺类药物（磺胺嘧啶、磺胺甲恶唑和磺胺氯哒嗪）嵌入高硅沸石 Y 笼中的实验与计算相结合的研究。对于所有的主客体体系，通过多维和多核（^1H、^13C、^29Si）SS-NMR 测量证明了芳环与沸石骨架的紧密接近。通过原位 FTIR 光谱阐明了主客体和客体-客体相互作用，并通过从头算计算建模得到了证实。磺胺甲恶唑和磺胺氯哒嗪的单分子分别通过甲基和氨基的接近而稳定在沸石笼内。磺胺嘧啶以单体和二聚体两种形式存在。有机分子与沸石之间的多个弱氢键和范德华相互作用是所有被检测到的磺胺类药物从水中不可逆提取的原因。
