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Supramolecular Chemistry

  • Nature Communications | Article | open

    Homo radical spin-pairing interactions between two identical aromatic radicals are common in supramolecular chemistry, but hetero interactions between two different aromatic radicals are seldom observed. Here, the authors find that hetero radical pairing between a radical cation and a radical anion, together with Coulombic attraction, can drive host-guest recognition, representing a new supramolecular recognition motif.

    • Xujun Zheng
    • , Yang Zhang
    • , Ning Cao
    • , Xin Li
    • , Shuoqing Zhang
    • , Renfeng Du
    • , Haiying Wang
    • , Zhenni Ye
    • , Yan Wang
    • , Fahe Cao
    • , Haoran Li
    • , Xin Hong
    • , Andrew C.-H. Sue
    • , Chuluo Yang
    • , Wei-Guang Liu
    •  &  Hao Li
  • Nature Communications | Article | open

    Attractive, non-covalent interactions between aromatic rings—termed ππ stacking—is common in chemistry but difficult to model. Here the authors report a quantum-mechanical model to show the importance of collective charge fluctuations for understanding pi-stacked supramolecular systems.

    • Jan Hermann
    • , Dario Alfè
    •  &  Alexandre Tkatchenko
  • Nature Communications | Article | open

    Deuterating a hydrogen bond can change the bond’s geometry, a phenomenon known as the geometric isotope effect (GIE). Here, the authors find that a hydrogen-bonded host–guest crystal, imidazolium hydrogen terephthalate, exhibits significant GIE on its hydrogen bonds, changing its crystal phases and bulk dielectric properties.

    • Chao Shi
    • , Xi Zhang
    • , Chun-Hua Yu
    • , Ye-Feng Yao
    •  &  Wen Zhang
  • Nature Communications | Article | open

    Hydrogen-bonds are widely found in many systems, such as DNAs and supramolecular assemblies, but it remains challenging to detect their dynamics at a molecular level. Here, Zhou et al. study the stochastic arrangement of hydrogen bonds using single-molecule junctions connected to graphene electrodes.

    • Ce Zhou
    • , Xingxing Li
    • , Zhongliang Gong
    • , Chuancheng Jia
    • , Yuanwei Lin
    • , Chunhui Gu
    • , Gen He
    • , Yuwu Zhong
    • , Jinlong Yang
    •  &  Xuefeng Guo
  • Nature Communications | Article | open

    Complex assembly pathways often involve transient, partly-formed intermediates that are challenging to characterize. Here, the authors present a simple and rapid spectroscopic thermal hysteresis method for mapping the energy landscapes of supramolecular assembly.

    • Robert W. Harkness V
    • , Nicole Avakyan
    • , Hanadi F. Sleiman
    •  &  Anthony K. Mittermaier
  • Nature Communications | Article | open

    Bottom-up fabrication via on-surface molecular self-assembly is a useful way to make nanomaterials, but finding appropriate precursor molecules for a given structure remains a challenge. Here the authors present an informatics technique linking self-assembled structures with precursor properties, helping identify molecules for target nanomaterials.

    • Daniel M. Packwood
    •  &  Taro Hitosugi
  • Nature Communications | Article | open

    Molecular self-assembly is controlled by chemical and entropic factors, but theory has not been able to differentiate the role of each. Here, the authors unambiguously address this question for self-assembly on metal surfaces, using a new computational method that bridges coarse-grained and atomistic approaches.

    • Daniel M. Packwood
    • , Patrick Han
    •  &  Taro Hitosugi
  • Nature Communications | Article | open

    Understanding the dynamics of supramolecular architectures without using labels is crucial for developing advanced biosystems. Here, the authors show kinetic hydrogen/deuterium exchange profiles for a series of water-soluble supramolecular polymers.

    • Xianwen Lou
    • , René P. M. Lafleur
    • , Christianus M. A. Leenders
    • , Sandra M. C. Schoenmakers
    • , Nicholas M. Matsumoto
    • , Matthew B. Baker
    • , Joost L. J. van Dongen
    • , Anja R. A. Palmans
    •  &  E W Meijer
  • Nature Communications | Article | open

    Accessing the dynamics of soft self-assembled materials at high resolution is very difficult. Here the authors show atomistic and coarse-grained modelling combined with enhanced sampling to characterize the molecular mechanisms and kinetics of monomer exchange in synthetic supramolecular polymers.

    • Davide Bochicchio
    • , Matteo Salvalaglio
    •  &  Giovanni M. Pavan
  • Nature Communications | Article | open

    The weak and directional CH-π hydrogen bond has rarely been exploited in the design of supramolecular complexes and molecular machinery. Here, the authors construct a bowl-in-tube complex stabilized solely by concyclic CH-π hydrogen bonds, and show that the guest exhibits single-axis rotational motion despite tight association with the host.

    • Taisuke Matsuno
    • , Masahiro Fujita
    • , Kengo Fukunaga
    • , Sota Sato
    •  &  Hiroyuki Isobe
  • Nature Communications | Article | open

    Though dynamics of molecules are generally restricted by intermolecular contacts, C60 fullerene is able to rotate freely despite being tightly bound inside a molecular host. Here, the authors study the solid-state dynamics of this host-guest system to understand the anomalous relationship between tight association and low friction.

    • Taisuke Matsuno
    • , Yusuke Nakai
    • , Sota Sato
    • , Yutaka Maniwa
    •  &  Hiroyuki Isobe
  • Nature Communications | Article | open

    A deeper understanding of the mechanics of molecular machines is limited by the fast motions which are in the nanosecond or picosecond timescale. Here the authors present a real-time observation of structural changes in a rotaxane-based molecular shuttle by transient two-dimensional infrared spectroscopy.

    • Matthijs R. Panman
    • , Chris N. van Dijk
    • , Adriana Huerta-Viga
    • , Hans J. Sanders
    • , Bert H. Bakker
    • , David A. Leigh
    • , Albert M. Brouwer
    • , Wybren Jan Buma
    •  &  Sander Woutersen