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| 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 | |
| 引用本文： | 张韫宏,刘举正,于恒泰,王志忠,唐敖庆. 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[J]. 化学学报, 1990, 48(9): 835-840 |
| 作者姓名： | 张韫宏 刘举正 于恒泰 王志忠 唐敖庆 |
| 作者单位： | 吉林大学理论化学研究所 |
| 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。 |
| 关 键 词： | 梯度 异构体 从头计算法 戊二烯 戊二烯P 构象 夹心化合物 开环化合物 |
Open metallocene. IX. Ab initio study of conformations of pentadienyl anion and its methyl substituted derivatives |
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| ZHANG YUNHONG,LIU JUZHENG,YU HENGTAI,WANG ZHIZHONG,TANG AOQING. Open metallocene. IX. Ab initio study of conformations of pentadienyl anion and its methyl substituted derivatives[J]. Acta Chimica Sinica, 1990, 48(9): 835-840 | |
| Authors: | ZHANG YUNHONG LIU JUZHENG YU HENGTAI WANG ZHIZHONG TANG AOQING |
| 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 Me substituted derivatives For pentadienyl anion, the stability sequence is W>S>U. But for the Me substituted derivatives of pentadienyl anion, the stability sequence is determine by the positions of the Me group. |
| Keywords: | GRADIENTS ISOMER AB INITIO CALCULATION PENTADIENE PENTADIENE P CONFORMATION SANDWICH COMPOUNDS RING OPEN COMPOUNDS |
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