Theoretical investigation on structures and isomerizations of the aluminum chlorogermylenoid H2GeClAlCl2 |
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| Authors: | Wen-Zuo Li Jian-Bo Cheng Bao-An Gong |
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| Affiliation: | a The Laboratory of Theoretical and Computational Chemistry, Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, PR China
b State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, PR China |
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| Abstract: | The aluminum chlorogermylenoid H2GeClAlCl2 was studied for the first time by using the DFT B3LYP and QCISD methods in gas phase and in C6H12, THF, DMSO, and H2O solvents. The theoretical calculations predicted that H2GeClAlCl2 has three equilibrium configurations, in which the p-complex is the lowest in energy and is the most stable structure. The isomerization reactions among the three complexes have been investigated. The p-complex is suggested to be the predominant form of H2GeClAlCl2 in the gas phase and in solutions thermodynamically and kinetically. |
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| Keywords: | Aluminum chlorogermylenoid H2GeClAlCl2 B3LYP QCISD Isomerization Solvent effect |
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