HNCO与HF、HCl和HBr反应机理的理论化学研究Theoretical Study on the Reaction Mechanism of HNCO with HF,HCl and HBr
唐明生,朱艳艳,廖荣宝,仝艳,施晓宇
摘要(Abstract)：
采用密度泛函B3LYP方法,在6-31++G(d,p)水平上研究和比较了HNCO与HF、HCl和HBr加成反应的反应机理.通过优化计算找到了反应的过渡态,且振动分析确认了过渡态的结构,并用内禀反应坐标方法确定了能量最低反应路径.计算结果表明3个反应都是放热反应,反应中伴随着一个σ键和一个π键断裂的同时有2个新σ键生成.过渡态是四元环结构,由于卤化氢中卤原子电负性的不同,四元环形状有比较明显的差异.过渡态最显著特征是氢原子的转移.
关键词(KeyWords)： HNCO;过渡态;卤化氢;理论计算
基金项目(Foundation): 国家自然科学基金资助项目,编号20272054
作者(Author): 唐明生,朱艳艳,廖荣宝,仝艳,施晓宇
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