Tetracyanomethane under Pressure: Extended CN Polymers from Precursors with Built-in sp3 Centers

Derek W. Keefer, Huiyang Gou, Qianqian Wang, Andrew Purdy, Albert Epshteyn, Stephen J. Juhl, George D. Cody, John Badding, Timothy A. Strobel

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Tetracyanomethane, C(CN)4, is a tetrahedral molecule containing a central sp3 carbon that is coordinated by reactive nitrile groups that could potentially transform to an extended CN network with a significant fraction of sp3 carbon. High-purity C(CN)4 was synthesized, and its physiochemical behavior was studied using in situ synchrotron angle-dispersive powder X-ray diffraction (PXRD) and Raman and infrared (IR) spectroscopies in a diamond anvil cell (DAC) up to 21 GPa. The pressure dependence of the fundamental vibrational modes associated with the molecular solid was determined, and some low-frequency Raman modes are reported for the first time. Crystalline molecular C(CN)4 starts to polymerize above ∼7 GPa and transforms into an interconnected disordered network, which is recoverable to ambient conditions. The results demonstrate feasibility for the pressure-induced polymerization of molecules with premeditated functionality.

Original languageEnglish (US)
Pages (from-to)2858-2863
Number of pages6
JournalJournal of Physical Chemistry A
Issue number11
StatePublished - Mar 22 2018

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry


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