| 二茂铁取代物的理论研究 |
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| 引用本文： | 刘艳红,赵景祥,刘继红,张桂玲,戴柏青.二茂铁取代物的理论研究[J].哈尔滨师范大学自然科学学报,2006,22(3):67-69. |
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| 作者姓名： | 刘艳红 赵景祥 刘继红 张桂玲 戴柏青 |
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| 作者单位： | 哈尔滨师范大学;哈尔滨师范大学;哈尔滨师范大学;哈尔滨师范大学;哈尔滨师范大学 |
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| 摘 要： | 采用密度泛函理论(DFT)中的B3LYP方法在6-31G*基组水平上,对二茂铁取代物进行几何优化,并在所得构型基础上,用微扰理论MP2/6-31G*方法计算结合能.从几何结构分析,-NH2、-OH对二茂铁结构的影响不同于其他取代基.从结合能分析,二茂铁取代物Fer-SiH3、Fer-PH2、Fer-SH的Fe2 的离子性强于Fer-CH3、Fer-NH2、Fer-OH的.
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| 关 键 词： | 二茂铁 取代物 密度泛函理论 |
| 收稿时间： | 2005-12-19 |
| 修稿时间： | 2005年12月19 |
A THEORET I CAL STUDY OF THE SUBST I TUTES OF FERROCENE |
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| Liu Yanhong,Zhao Jingxiang,Liu Jihong,Zhang Guiling,Dai Baiqing.A THEORET I CAL STUDY OF THE SUBST I TUTES OF FERROCENE[J].Natural Science Journal of Harbin Normal University,2006,22(3):67-69. |
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| Authors: | Liu Yanhong Zhao Jingxiang Liu Jihong Zhang Guiling Dai Baiqing |
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| Institution: | Harbin Normal University |
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| Abstract: | The substituted Ferrocenes are optimized by using the Density Functional Theory (DFT) at the B3LYP/6-31G~* level.At the B3LYP/6-31G~* optimized geometries,the binding energies are evaluated by employing MP2/6-31G~* method.From the calculated results,two conclusions are obtained: one is that the influences of substituents of-NH_2 and-OH on the geometries of Ferrocene are different from those of other substituents(-CH_3,-SiH_3,-PH_2,and-SH);asnother is that the substituents of-SiH_3,-PH_2,and-SH results in stronger ionicity for Fe~(2 ) than the other substituents of-CH_3,-NH_2,and-OH. |
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| Keywords: | Ferrocene Substitutes DFT |
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