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为探索四唑类化合物N-脱氢偶联的最佳溶剂,预测反应可能发生的位点,用Material Studio 7.0 中的Dmol3 模块进行理论计算,表明了四唑环的2NH 键较之1NH 更易进行偶联反应,且亲核试剂易从远H侧攻击四唑环.同时,DMSO 对四唑的脱氢偶联有显著的促进作用.
四唑脱氢偶联立体异构化及溶剂效应理论研究
【摘 要】
：
为探索四唑类化合物N-脱氢偶联的最佳溶剂,预测反应可能发生的位点,用Material Studio 7.0 中的Dmol3 模块进行理论计算,表明了四唑环的2NH 键较之1NH 更易进行偶联反应,
【机 构】
：
中国工程物理研究院化工材料研究所 四川绵阳 621900
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年期
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