Abstract Details
54 / 2023-04-11 12:51:23
Triggering Dynamics of the Acetylene Topochemical Polymerization
topochemistry,pressure-induced polymerization,lattice vibration,threshold distance,acetylene
Abstract Accepted
| Topochemical reaction is a promising method to obtain crystalline polymeric materials with distance-determined regio-/stereo-selectivity. It was concluded that the closest intermolecular C∙∙∙C distance (d(C∙∙∙C)min) of alkynes should reach the threshold of ~3 Å to bond at room temperature (RT). To understand this empirical threshold, here we studied the polymerization of acetylene crystal under high pressure by calculating the structure geometry, vibration modes and reaction profile, etc. We found d(C∙∙∙C)min is the sum of an intrinsic threshold of 2.3 Å and a thermal displacement of 0.8 Å (RT). The molecules at the empirical threshold moves via several phonon modes to reach the intrinsic threshold, where the intermolecular electronic interaction is sharply enhanced and bonding starts. A distance-vibration-based reaction picture is thereby demonstrated, which provides access to predict and design topochemical reactions, and gives fundamental concept of the bonding process in solid. |
Important Date
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Conference Date
Jun 05
2023
toJun 09
2023
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Apr 30 2023
Early Bird Registration
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May 01 2023
Abstract Submission Deadline
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May 01 2023
Abstract Notification of Acceptance
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May 01 2023
Draft paper submission deadline
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May 31 2023
Registration deadline
Sponsored By
Science and Technology on Plasma Physics Laboratory
Department of Astronomy, Beijing Normal University
Department of Astronomy, Beijing Normal University
Organized By
Matter and Radiation at Extremes
Institute of Fluid Physics, China Academy of Engineering Physics, China
Institute of Applied Physics and Computational Mathematics, Beijing, China
Institute of Fluid Physics, China Academy of Engineering Physics, China
Institute of Applied Physics and Computational Mathematics, Beijing, China
Contact Information
- Contact
- mr******@aip.org
- +86********
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