Materials Studio软件在COF材料研究中的应用

来源 :第七届国际分子模拟与信息技术应用学术会议 | 被引量 : 0次 | 上传用户：zhoudeyou

【摘要】

：

为了实现共价有机框架材料(Covalent Organic Framework,COF)在催化上的应用,以均苯三甲醛和对苯二胺作为构筑基元构建了晶型的COF-LZU1材料,并采用Materials Studio软件对CO

【作者】

：

丁三元王为

【机构】

：

兰州大学功能有机分子化学国家重点实验室

【出处】

：

第七届国际分子模拟与信息技术应用学术会议

【发表日期】

：

2014年10期

【关键词】

：

共价有机框架材料晶型结构催化活性材料工作室软件

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为了实现共价有机框架材料(Covalent Organic Framework,COF)在催化上的应用,以均苯三甲醛和对苯二胺作为构筑基元构建了晶型的COF-LZU1材料,并采用Materials Studio软件对COF-LZU1材料的晶型结构进行了解析.由Materials Studio中的Reflex模块计算得到了COF-LZU1材料的晶型结构,这种层层堆积的结构使得COF-LZU1材料的亚胺键可以与醋酸钯进行配位并形成具有催化活性的Pd/COF-LZU1材料,从而实现了COF材料在催化领域中的首次应用.

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