| 不饱和类锗烯H_2CGeLiBr的理论研究 |
| |
| 引用本文： | 谭海娜,肖翠平,李文佐.不饱和类锗烯H_2CGeLiBr的理论研究[J].烟台大学学报(自然科学与工程版),2009,22(2):113-116. |
| |
| 作者姓名： | 谭海娜 肖翠平 李文佐 |
| |
| 作者单位： | 烟台大学,化学生物理工学院,山东,烟台,264005 |
| |
| 基金项目： | 烟台大学博士启动基金 |
| |
| 摘 要： | 采用DFTB3LYP和QCISD方法研究了不饱和类锗烯H2C=GeLiBr的结构及异构化反应．结果表明，不饱和类锗烯H2C=GeLiBr有3种平衡构型，其中非平面的p-配合物型构型能量最低，是其存在的主要构型．对平衡构型间异构化反应的过渡态进行了计算，求得了转化势垒；计算模拟了最稳定构型的红外光谱．
|
| 关 键 词： | 不饱和类锗烯H2CGeLiBr B3LYP方法 QCISD方法 异构化 |
Theoretical Study on Unsaturated Germylenoid H2C=GeLiBr |
| |
| TAN Hai-na,XIAO Cui-ping,LI Wen-zuo.Theoretical Study on Unsaturated Germylenoid H2C=GeLiBr[J].Journal of Yantai University(Natural Science and Engineering edirion),2009,22(2):113-116. |
| |
| Authors: | TAN Hai-na XIAO Cui-ping LI Wen-zuo |
| |
| Institution: | (College of Chemistry and Biology, Yantai University, Yantai 264005, China) |
| |
| Abstract: | The unsaturated germylenoid H2C =GeLiBr is studied by using the DFT B3LYP and QCISD methods. Calculated results indicate that H2C =GeLiBr has three equilibrium configurations, in which the non- planar p-complex is lowest in energy and is the most stable structure. The transition states for isomerization reactions of H2C=GeLiBr are located and the energy barriers are calculated. For the most stable one, the infrared spectrum is simulated. |
| |
| Keywords: | unsaturated germylenoid H2 C =GeLiBr B3 LYP method QCISD method isomerization |
| 本文献已被 维普 万方数据 等数据库收录！ |
