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.

• 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(C_5H_7~-)及其甲基取代衍生物进行了骨架优化.