Theoretical study on germylenoid H2GeFBeF |
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| Authors: | Wen-Zuo Li Quan-Zhen Cao Yu-Wei Pei Ran Li Hong-Jie Zhu Qing-Zhong Li Jian-Bo Cheng |
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| Affiliation: | (1) College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People’s Republic of China |
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| Abstract: | The germylenoid H2GeFBeF was studied by using the DFT B3LYP and QCISD methods in gas phase and in benzene, diethylether, tetrahydrofuran, acetone, and dimethyl sulphoxide solvents. Geometry optimization calculations indicated that H2GeFBeF has three equilibrium configurations, in which the p-complex structure is the lowest in energy and is the most stable structure. The solvent effect on the geometries, energies, and isomerization reactions were discussed. For the stablest structure, the infrared spectrum was simulated. |
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