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Title: Pressure-induced polymerization of acetylene: Structure-directed stereoselectivity and a possible route to graphane

Geometric isomerism in polyacetylene is a basic concept in chemistry textbooks. Polymerization to cis-isomer is kinetically preferred at low temperature, not only in the classic catalytic reaction in solution but also, unexpectedly, in the crystalline phase when it is driven by external pressure without a catalyst. Until now, no perfect reaction route has been proposed for this pressure-induced polymerization. Using in situ neutron diffraction and meta-dynamic simulation, we discovered that under high pressure, acetylene molecules react along a specific crystallographic direction that is perpendicular to those previously proposed. Moreover, following this route produces a pure cis-isomer and more surprisingly, predicts that graphane is the final product. Experimentally, polycyclic polymers with a layered structure were identified in the recovered product by solid-state nuclear magnetic resonance and neutron pair distribution functions, which indicates the possibility of synthesizing graphane under high pressure.
 [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [2] ;  [3] ;  [3] ;  [1] ;  [1] ;  [4] ;  [5] ;  [6] ;  [1] ;  [4] ;  [4]
  1. Center for High Pressure Science and Technology Advanced Research, Beijing (People's Republic of China)
  2. Carnegie Institution of Washington, Washington D.C. (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. (United States)
  5. Chinese Academy of Sciences, Beijing (China)
  6. (China)
Publication Date:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Angewandte Chemie (International Edition)
Additional Journal Information:
Journal Name: Angewandte Chemie (International Edition); Journal Volume: 56; Journal Issue: 23; Journal ID: ISSN 1433-7851
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
Country of Publication:
United States
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; acetylene; graphane; neutron diffraction; pressure-induced polymerization; solid-state reactions
OSTI Identifier: