The structure of liquid thiophene from total neutron scattering.
The structure of liquid thiophene from total neutron scattering.
复制标题
来自总中子散射的液体噻吩的结构。
DOI：
10.1039/d3cp03932c
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发表时间：
2023
期刊：
影响因子：
--
通讯作者：
Headen TF
中科院分区：
文献类型：
--
作者：
Headen TF
利用全中子散射同位素取代实验和新一代经验势能修正软件Dissolve的分子模拟相结合的方法，揭示了纯液态噻吩环的结构。在液体中，噻吩环的第一溶剂化壳层内、平面内和平面外呈现三种主要的局域结构基元。首先，由于静电和色散相互作用的共同作用，在环平面上方和下方的噻吩环向π云呈现单一的H。其次，在环平面附近，垂直的噻吩环分子发现了5个受C-H⋯S相互作用分叉驱动的择优位置，表明氢-硫键占优势，杂原子所产生的电荷不对称占优势。最后，平行的噻吩环位于环的上方和下方，直接从环中心上方和硫磺上方排除。
The structure of pure liquid thiophene is revealed by using a combination of total neutron scattering experiments with isotopic substitution and molecular simulations via the next generation empirical potential refinement software, Dissolve. In the liquid, thiophene presents three principle local structural motifs within the first solvation shell, in plane and out of the plane of the thiophene ring. Firstly, above/below the ring plane thiophenes present a single H towards the π cloud, due to a combination of electrostatic and dispersion interactions. Secondly, around the ring plane, perpendicular thiophene molecules find 5 preferred sites driven by bifurcated C–H⋯S interactions, showing that hydrogen–sulfur bonding prevails over the charge asymmetry created by the heteroatom. Finally, parallel thiophenes sit above and below the ring, excluded from directly above the ring center and above the sulfur.