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1 引言目前激发态反应的理论研究大多局限于小分子,一是因为光化反应的机理相当复杂,二是因为激发态反应途径中的中间体、过渡态等构型难以优化,且要花费大量计算机时.人们研究较多的是小分子甲醛.对于稍大的分子如甲酸,仅见到有关光化反应的动力学研究,其机理的理论探讨未见报道.丙烯酸是最小的不饱和羧基化合物,由于共轭效应的存在,使得丙烯酸具有特殊的光谱意义和理论研究价值.气态丙烯酸热脱羧反应的动力学分析和理论计算已有报道.Robert 等人对气态丙烯酸的光致脱羧反应,从实验方面进行了较为深入的
1 Introduction At present, most of the theoretical studies on excited state reactions are confined to small molecules. First, the mechanism of photochemical reaction is rather complex. Second, the configuration of intermediate and transition states in the excited state reaction path is difficult to optimize, At the computer, people mostly study small molecule formaldehyde.For the larger molecules such as formic acid, only the kinetics of the photochemical reaction is seen, and the mechanism of the theory has not been reported.Acrylic acid is the smallest unsaturated carboxyl compound, Due to the existence of the conjugate effect, acrylic acid has special spectral meaning and theoretical research value.Kinetic analysis and theoretical calculation of gaseous acrylic acid decarboxylation reaction have been reported.Robert et al. Photoinduced decarboxylation of gaseous acrylic acid, from the experimental aspects Conducted a more in-depth