Abstract

A layered compound with regularly alternating monolayers of MoS₂ and N,N,N',N'-tetramethylguanidine (TMG) is synthesized by the reaction of monolayer dispersions of molybdenum disulfide containing anionic particles (MoS₂)^x– with protonated TMG molecules. It is found by a combination of methods (X‑ray diffraction analysis adapted for turbostrate-disordered systems, high-resolution transmission electron microscopy, FT-IR spectroscopy, and quantum-chemical calculations by the density functional theory) that the structure of MoS₂ layers with octahedrally coordinated molybdenum atoms forming chains of Mo–Mo bonds is stabilized in the compound. Noncovalent binding interactions occur between the MoS₂ monolayers and TMG molecules including CH…S, NH…S, and N…S contacts with the predominant contribution of contacts of the first type to the binding energy (СIF file CCDC no. 1 990439).

中文翻译：

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层状有机-无机化合物与四甲基胍中二硫化钼单层的结构和非共价相互作用

摘要

与MO的规则交替的单层的层状化合物₂和Ñ，Ñ，Ñ “ ñ ” -四甲基胍（TMG）由含阴离子颗粒（MOS二硫化钼单层分散体的反应合成₂）^{X -}与质子化TMG分子。通过多种方法（适用于涡轮紊乱系统的X射线衍射分析，高分辨率透射电子显微镜，FT-IR光谱和通过密度泛函理论的量子化学计算）发现，MoS ₂的结构八面体配位的钼原子形成Mo-Mo键链的金属层在化合物中稳定。MoS ₂单层与TMG分子（包括CH…S，NH…S和N…S接触）之间发生非共价结合相互作用，其中第一类接触主要对结合能作出贡献（IFDC文件CCDC 1990439）。