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54 / 2023-04-11 12:51:23
Triggering Dynamics of the Acetylene Topochemical Polymerization
topochemistry,pressure-induced polymerization,lattice vibration,threshold distance,acetylene
高压物理与材料科学 > 相变与机制-海报
摘要录用
Xingyu Tang / Center for High Pressure Science and Technology Advanced Research (HPSTAR)
Kuo Li / HPSTAR
Xiao Dong / Nankai University






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.
重要日期

  • 会议日期

    06月05日

    2023

    至

    06月09日

    2023

  • 04月30日 2023

    提前注册日期

  • 05月01日 2023

    摘要截稿日期

  • 05月01日 2023

    摘要录用通知日期

  • 05月01日 2023

    初稿截稿日期

  • 05月31日 2023

    注册截止日期

主办单位
等离子体物理重点实验室
北京师范大学天文系
承办单位
Matter and Radiation at Extremes期刊
中国工程物理研究院流体物理研究所
北京应用物理与计算数学研究所
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