Photochemical isomerization reactions of acrylonitrile. A mechanistic study

Su Ming-Der

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Photochemical isomerization reactions of acrylonitrile. A mechanistic study

机译：丙烯腈的光化学异构化反应。机械师研究

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The mechanisms for the photochemical isomerization reactions are determined theoretically using the acrylonitrile model molecule. The CASSCF (twelve-electron/eleven-orbital active space) and MP2-CAS methods are respectively used with the 6-311G(d, p) and 6-311++G(3df, 3pd) basis sets. The structure of the conical intersection that plays a prominent role in the photoisomerization of acrylonitrile is obtained. The intermediates and the transition structures of the ground states are also calculated, to allow a qualitative explanation of the reaction pathways. These model studies suggest that the preferred reaction route is: acrylonitrile - Franck-Condon region - conical intersection - isoacrylonitrile - transition state - intermediate complex - transition state - cyanoacetylene. The theoretical evidence suggests that conical intersections found in this paper can give a better understanding of the photochemical reactions of acrylonitrile and support the experimental observations.

机译：理论地使用丙烯腈模型分子在理论上确定光化学异构化反应的机制。 CASSCF（12型电子/十一轨道有源空间）和MP2-CAS方法分别用于6-311g（D，P）和6-311 ++ G（3DF，3PD）基集。获得在丙烯腈光学中发挥着突出作用的锥形交叉的结构。还计算了地面态的中间体和过渡结构，以允许对反应途径进行定性解释。这些模型研究表明，优选的反应途径是：丙烯腈 - ＆ Franck-Condon Region - ＆Gt;锥形交叉 - ＆异丙烯腈 - ＆过渡状态 - ＆中间复合物 - ＆过渡状态 - ＆氰基乙炔。理论证据表明，本文中发现的锥形交叉点可以更好地了解丙烯腈的光化学反应并支持实验性观察。

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《RSC Advances》 |2018年第11期|共5页
作者
Su Ming-Der;
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Natl Chiayi Univ Dept Appl Chem Chiayi 60004 Taiwan;

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正文语种 eng
中图分类化学;
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1. Photochemical isomerization reactions of acrylonitrile. A mechanistic study [J] . Su Ming-Der RSC Advances . 2018,第11期

机译：丙烯腈的光化学异构化反应。机械师研究
2. A mechanistic study of thermal and photochemical isomerization between hexasilyltetrasilabicyclo[1.1.0]butane and hexasilyltetrasilacyclobutene [J] . Iwamoto T., Kira M. Chemistry Letters . 1998,第3期

机译：六甲硅烷基四硅双环[1.1.0]丁烷与六甲硅烷基四硅环丁烯之间热和光化学异构化的机理研究
3. A mechanistic study of thermal and photochemical isomerization between hexasilyltetrasilabicyclo[1.1.0]butane and hexasilyltetrasilacyclobutene [J] . Iwamoto T., Kira M. Chemistry Letters . 1998,第3期

机译：六甲硅烷基四硅双环[1.1.0]丁烷与六甲硅烷基四硅环丁烯之间热和光化学异构化的机理研究
4. Dark intermediate states in photochemical cis-trans isomerizations and pericyclic reactions [C] . Werner FuB, Sergei A. Trushin, Wolfram E. Schmid, International Conference on Femtochemistry . 2006

机译：黑暗中间状态在光化学顺式的CIS-Trans异构体和临床反应中
5. Mechanistic studies of photochemical reactions on the surfaces of group IV semiconductors. [D] . Wang, Xiaoyu. 2010

机译：IV组半导体表面光化学反应的机理研究。
6. Mechanistic Study for the Photochemical Reactionsof d6 M(CO)5(CS) (M = Cr Mo and W) Complexes [O] . Zheng-Feng Zhang, Ming-Der Su, * 2017

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7. Photochemical isomerization reactions of acrylonitrile. A mechanistic study [O] . Ming-Der Su 2018

机译：丙烯腈的光化学异构化反应。机械师研究
8. Thermochemistry and Product Studies of the Isomerization and Cracking of Hydroaromatic Molecules and the Reactions of Hydrogen Atom Produced from Radical Oxidation Intermediates of Hydroaromatic Molecules [R] . Camaioni, D. M., Franz, J. A., Barrows, R. D. 1983

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Photochemical isomerization reactions of acrylonitrile. A mechanistic study

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