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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.得到C_5H_7~-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。
The backbone optimization of pentadiene anions (C_5H_7 ~ -) and its methyl substituted derivatives was carried out by using ab initio calculation and DFP gradient geometry optimization of STO-3G basis sets. The stability order of C_5H_7 ~ -conformers was W > S> U. The methyl-substituted pentadienide anions, in turn, depend on the position of the methyl substitution.