| 乙烯醇锂的从头算研究 |
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| 引用本文： | 王义贵,孙昌俊,邓从豪.乙烯醇锂的从头算研究[J].高等学校化学学报,1998,19(3):424-428. |
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| 作者姓名： | 王义贵 孙昌俊 邓从豪 |
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| 作者单位： | 山东大学理论化学研究室, 济南, 250100 |
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| 摘 要： | 用限制的HF/3-21G和HF/6-31G*优化乙烯醇锂的几种可能构型,比较了它们的稳定性.用限制的HF/3-1G,从乙醛开始,探讨了气相反应生成乙烯醇锂的机理,并在MP2水平上用6-31G*基组计算了反应热.
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| 关 键 词： | 乙烯醇锂 结构优化 反应机理 从头算 |
| 收稿时间： | 1996-11-28 |
Ab Initio Studies of Lithium Ethenolate |
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| WANG Yi-Gui,SUN Chang-Jun,DENG Cong-Hao.Ab Initio Studies of Lithium Ethenolate[J].Chemical Research In Chinese Universities,1998,19(3):424-428. |
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| Authors: | WANG Yi-Gui SUN Chang-Jun DENG Cong-Hao |
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| Institution: | Theoretical Chemistry Institute, Shandong University, Jinan, 250100 |
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| Abstract: | Two possible geometries of CH2=CH-OLi and transition states between them were optimized by using RHF/3-21G and RHF/6=31G*. The stability of the two structures were discussed. The mechanism of producing CH2=CH-OLi from CH3-CH(=O) and Li-OH in gas phase was investigated under RHF/3-21G level. We found that the concerted mechanism was preferred. We also calculated the reaction heat by using 6-31G* basis sets at MP 2 level. |
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| Keywords: | Lithium ethenolate Geometries optimization Reaction mechanism Ab initio calculation |
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