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Oburn, Shalisa M.; Sinnwell, Michael A.; Ericson, Devin P.; Reinheimer, Eric W.; Proserpio, Davide M.; Groeneman, Ryan H.; MacGillivray, Leonard (, IUCrJ)A three-dimensional hydrogen-bonded network based on a rare mok topology has been constructed using an organic molecule synthesized in the solid state. The molecule is obtained using a supramolecular protecting-group strategy that is applied to a solid-state [2+2] photodimerization. The photodimerization affords a novel head-to-head cyclobutane product. The cyclobutane possesses tetrahedrally disposed cis -hydrogen-bond donor (phenolic) and cis -hydrogen-bond acceptor (pyridyl) groups. The product self-assembles in the solid state to form a mok network that exhibits twofold interpenetration. The cyclobutane adopts different conformations to provide combinations of hydrogen-bond donor and acceptor sites to conform to the structural requirements of the mok net.more » « less
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Jiang, Xuanfeng; Cui, Xunzhe; Duncan, Andrew J.; Li, Liang; Hughes, Russell P.; Staples, Richard J.; Alexandrov, Eugeny V.; Proserpio, Davide M.; Wu, Yuyang; Ke, Chenfeng (, Journal of the American Chemical Society)
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Wang, Xiaoyu; Proserpio, Davide M.; Oses, Corey; Toher, Cormac; Curtarolo, Stefano; Zurek, Eva (, Angewandte Chemie International Edition)Abstract A metallic, covalently bonded carbon allotrope is predicted via first principles calculations. It is composed of ansp3carbon framework that acts as a diamond anvil cell by constraining the distance between parallelcis‐polyacetylene chains. The distance between thesesp2carbon atoms renders the phase metallic, and yields two well‐nested nearly parallel bands that cross the Fermi level. Calculations show this phase is a conventional superconductor, with the motions of thesp2carbons being key contributors to the electron–phonon coupling. Thesp3carbon atoms impart superior mechanical properties, with a predicted Vickers hardness of 48 GPa. This phase, metastable at ambient conditions, could be made by on‐surface polymerization of graphene nanoribbons, followed by pressurization of the resulting 2D sheets. A family of multifunctional materials with tunable superconducting and mechanical properties could be derived from this phase by varying thesp2versussp3carbon content, and by doping.more » « less
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