In an article, author is Sakiyama, Hiroshi, once mentioned the application of 13362-78-2, Product Details of 13362-78-2, Name is (E)-1,2-Di(pyridin-4-yl)ethene, molecular formula is C12H10N2, molecular weight is 182.22, MDL number is MFCD00006448, category is pyridine-derivatives. Now introduce a scientific discovery about this category.
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
Three-dimensional structures were predicted for square-planar [M(dmf)(4)] type and octahedral cisltrans[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)]. (C) 2020 Elsevier B.V. All rights reserved.
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Reference:
Pyridine – Wikipedia,
,Pyridine | C5H5N – PubChem