Molecular orbital and DFT studies of the alimemazine radical cation |
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| Authors: | Ke-Sheng Song Lei Liu Chen -Rui Hou Xiao -Song Li Qing -Xiang Guo |
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| Affiliation: | 1. Department of Chemistry, University of Science and Technology of China, 230026, Hefei, P. R. China
2. National Laboratory of Applied Organic Chemistry, Lanzhou University, 730000, Lanzhou, P. R. China
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| Abstract: | Semiempirical molecular orbital methods including CNDO, MNDO, AM1 and PM3, and density function theory method B3LYP/3-21G(d) were employed in the study of the alimemazine radical cation. It was found that PM3 was much better than CNDO, MNDO and AM1 in the structural optimization. The bond lengths and bond angles by PM3 were close to the experimental data, and comparable with the results by the density function theory method. |
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