Electrocyclic reactions of 1-substituted 1,3,5,7-octatetraenes. An ab initio molecular orbital study of torquoselectivity in eight-electron electrocyclizations
Electrocyclic reactions of 1-substituted 1,3,5,7-octatetraenes. An ab initio molecular orbital study of torquoselectivity in eight-electron electrocyclizations
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1-取代的1,3,5,7-辛四烯的电环反应。
DOI：
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发表时间：
1993
期刊：
影响因子：
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通讯作者：
K. Houk
中科院分区：
文献类型：
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作者：
B. Thomas;J. Evanseck;K. Houk
采用从头算分子轨道理论研究了取代基对1-取代顺式,顺式-1,3,5,7-辛四烯顺旋转电环化的影响。将结果与 3-取代环丁烯的旋转电环开环进行比较。几何优化采用受限的 Hartree-Fock 计算和 3-21G 基组。使用二阶 MOller-Plesset 理论和 6-31 G * 基组计算电子相关能。 cis,cis-1,3,5,7-辛四烯的旋转电环化过渡结构具有螺旋结构
The effects of substituents on the conrotatory electrocyclizations of 1-substituted cis,cis-1,3,5,7-octatetraenes have been studied with ab initio molecular orbital theory. The results are compared to the conrotatory electrocyclic ring openings of 3-substituted cyclobutenes. Geometry optimizations employed restricted Hartree-Fock calculations and the 3-21G basis set. Electron correlation energies were calculated using second-order MOller-Plesset theory and the 6-31 G * basis set. The transition structure for the conrotatary electrocyclization of cis,cis-1,3,5,7-octatetraene has a helical structure