【摘 要】
：
3,6-Di(azido)-1,2,4,5-tetrazine重氮环化反应的研究用B3LYP混合密度泛函方法,反应物的结构,转变状态,产物优化,最初反应物的构象用红外光谱确定.另外,独立原子核化学位移(N
【出 处】
：
第七届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
3,6-Di(azido)-1,2,4,5-tetrazine重氮环化反应的研究用B3LYP混合密度泛函方法,反应物的结构,转变状态,产物优化,最初反应物的构象用红外光谱确定.另外,独立原子核化学位移(NICS)目录用来讨论产物芳香性,并研究了溶剂效应,结果表明极性溶剂DMSO几乎不影响所有反应路径的激活障碍,却可以使产物稳定.由于叠氮基旋转的活化障碍远小于限速步,产物基本为两个同分异构体(DAT2c and DAT2c)的混合物.
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