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设计并合成了一种新型吡啶修饰多孔聚咔唑(Py-PCz)用于高效吸附CO2.首先通过密度泛函理论(DFT)计算了含咔唑基团的3种类似单体与CO2的相互作用能.模拟结果表明，与中心含苯环和三嗪环的咔唑单体相比，中心含吡啶环的咔唑单体与CO2具有最大的相互作用能.
设计合成功能化多孔聚咔唑的CO2吸附研究
【摘 要】
：
设计并合成了一种新型吡啶修饰多孔聚咔唑(Py-PCz)用于高效吸附CO2.首先通过密度泛函理论(DFT)计算了含咔唑基团的3种类似单体与CO2的相互作用能.模拟结果表明，与中心含苯环和三嗪环的咔唑单体相比，中心含吡啶环的咔唑单体与CO2具有最大的相互作用能.
【机 构】
：
华东理工大学,梅陇路130号,上海,20037 田纳西大学,田纳西州37996-1600,美国
【出 处】
：
中国化学会第30届学术年会
【发表日期】
：
2016年7期
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