【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。更多还原

【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.更多还原