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Chemistry through Cocrystals: Pressure-Induced Polymerization of C2H2∙C6H6 to an Extended Crystalline Hydrocarbon

Abstract

The 1:1 acetylene-benzene cocrystal, C2H2∙C6H6, was synthesized under pressure in a diamond anvil cell (DAC) and its evolution under pressure was studied with single-crystal X-ray diffraction and Raman spectroscopy. C2H2∙C6H6 is stable up to 30 GPa, nearly 10× the observed polymerization pressure for molecular acetylene to polyacetylene. Upon mild heating at 30 GPa, the cocrystal was observed to undergo an irreversible transition to a mixture of amorphous hydrocarbon and a crystalline phase with similar diffraction to i-carbon, a nanodiamond polymorph currently lacking a definitive structure. Characterization of this i-carbon-like phase suggests that it remains hydrogenated and may help explain previous observations of nanodiamond polymorphs. Potential reaction pathways in C2H2∙C6H6 are discussed and compared with other theoretical extended hydrocarbons that may be obtained through crystal engineering. The cocrystallization of benzene with other more inert gases may provide a novel pathway to selectively control the rich chemistry of these materials.

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Publication details

The article was received on 21 Nov 2017, accepted on 02 Feb 2018 and first published on 02 Feb 2018


Article type: Paper
DOI: 10.1039/C7CP07852H
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Chemistry through Cocrystals: Pressure-Induced Polymerization of C2H2∙C6H6 to an Extended Crystalline Hydrocarbon

    M. Ward, H. Huang, L. Zhu, A. Biswas, D. Popov, J. Badding and T. Strobel, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP07852H

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