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首页> 外文会议>International Conference on Materials Engineering and Science >Stereoselectivity and Regioselectivity of the Cycloaddition Dimerization of allyl 3-(2-pyridyl) acrylate and allyl 3-(2-pyrryl) acrylate: DFT Calculations
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Stereoselectivity and Regioselectivity of the Cycloaddition Dimerization of allyl 3-(2-pyridyl) acrylate and allyl 3-(2-pyrryl) acrylate: DFT Calculations

机译：烯丙基3-（2-吡啶基）丙烯酸烯烃和烯丙基3-（2-吡啶烯酮）丙烯酸酯：DFT计算的立体选择性和区域选择性：DFT计算

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摘要

A theoretical study of the photochemical dimerization of allyl 3-(2-pyridyl) acrylate and allyl 3-(2-pyrryl) acrylate is reported. The reactions gave dimers with high regioselectivity and stereoselectivity through [2+2] cycloaddition mechanism. All calculations were computed by density functional theory method, B3LYP, in conjunction with the 6-31G(d) basis set. Conformation analysis, geometric parameters and IR spectrum for the target dimers were also studied. Conformation 2 of allyl 3-(2-pyridyl) acrylate and conformation 9 for allyl 3-(2-pyrryl) acrylate were found to be the most stable structures among the different conformations. Vibration frequencies and IR absorption intensities were calculated for the conformers 2 and 9 using the same computational method. In addition, thermodynamic parameters for the reactions of most stable conformations were analysed. The HOMO and LUMO molecular orbitals and the energy gap between them were estimated for the stable conformations.
机译：据报道了烯丙基3-（2-吡啶基）丙烯酸酯和烯丙基3-（2-溴利烯丙烯酸酯3-（2-吡咯）丙烯酸酯的光化学二聚化的理论研究。反应通过[2 + 2]环加成机制，使具有高区域选择性和立体选择性的二聚体。所有计算通过密度函数理论方法，B3LYP与6-31G（D）基集合计算。研究了靶二聚体的构象分析，几何参数和IR光谱。烯丙基3-（2-吡啶基）丙烯酸酯的构象2和烯丙基3-（2-吡啶醇）丙烯酸酯的构象9是不同构象中最稳定的结构。使用相同的计算方法计算振动频率和IR吸收强度。此外，分析了用于最稳定构象的反应的热力学参数。估计稳定构象的同性恋和Lumo分子轨道和它们之间的能隙。

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