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- W3101117539 abstract "Three-dimensional structures were predicted for square-planar [M(dmf)4] type and octahedral cis/trans-[MX2(dmf)4] type complexes (dmf: dimethylformamide), by a density functional theory (DFT) method, considering all of the possible isomer structures obtained by the group theory method. This method can consider the isomers in a MECE (mutually exclusive and collectively exhaustive) way, and this leads to an effective isomer search without duplicate DFT calculations. In this study, structural prediction was conducted for [Cu(dmf)4]2+ and [Ni(tmen)(dmf)4]2+, and the predicted structures were compared with the crystal structures reported earlier. For [Cu(dmf)4]2+, the predicted structure matched the actual structures in the crystal. For [Ni(tmen)(dmf)4]2+, the predicted structure matched one of the two structures in the crystal. Additional prediction was conducted also for [Ni(NH3)2(dmf)4]2+, [Ni(py)2(dmf)4]2+ (py: pyridine), and [NiCl2(dmf)4]." @default.
- W3101117539 created "2020-11-23" @default.
- W3101117539 creator A5044372615 @default.
- W3101117539 date "2021-04-01" @default.
- W3101117539 modified "2023-09-23" @default.
- W3101117539 title "Structural prediction for square-planar [M(dmf)4] type and octahedral cis/trans-[MX2(dmf)4] type complexes on the basis of group theory method" @default.
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- W3101117539 doi "https://doi.org/10.1016/j.molstruc.2020.129605" @default.
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