节点文献
开环夹心化合物 Ⅸ.STO-3G从头计算法研究戊二烯负离子及其甲基取代衍生物的构象
Open Metallocene Ⅸ. Ab Initio Study of Conformations of Pentadienyl Anion and Its Methyl Substituted Derivatives
【摘要】 用STO-3G基组的从头计算和DFP梯度几何优化方法对戊二烯负离子(C5H7-)及其甲基取代衍生物进行了骨架优化.得到C5H7-构象异构体的稳定顺序为W>S>U。而甲基取代的戊二烯负离子,其顺序取决于甲基取代的位置。
【Abstract】 Ab initio calculation with STO-3G basis sets and DFP geometry optimization method were used to study conformation stability of pentadienyl anion and its methyl substituted derivatives. For pentadienyl anion, the stable sequence is W>S>U. But for the methyl substituted derivatives of pentadienyl anion, the stability sequence is determined by the positions of the methyl group.
【基金】 国家自然科学基金
- 【文献出处】 化学学报 ,Acta Chimica Sinica , 编辑部邮箱 ,1990年09期
- 【被引频次】1
- 【下载频次】25