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- W2079063349 abstract "Abstract Theoretical molecular structures of the complexes [PdCl 2 (tdmPz)] ( 1 ) and [Pd(SCN) 2 (tdmPz)] ( 2 ) (tdmPz = 1-thiocarbamoyl-3,5-dimethylpyrazole) were investigated using B3LYP/DFT method. The new complexes were prepared and characterized by elemental analysis and IR spectroscopy. The calculated bond distances and angles indicated a square planar coordination polyhedron around the palladium center for ( 1 ) whereas complex ( 2 ) exhibited a slightly distortion in its square planar coordination environment. The theoretical infrared spectra of C 1 symmetry (electronic state 1 A) of the compounds are in agreement with the experimental data. The molecular orbital description HOMO and LUMO for compounds (1) and (2) were also described in this work." @default.
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- W2079063349 date "2009-03-01" @default.
- W2079063349 modified "2023-10-03" @default.
- W2079063349 title "Molecular structures and vibrational frequencies for [PdX2(tdmPz)] (X=Cl−, SCN−): A DFT study" @default.
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- W2079063349 doi "https://doi.org/10.1016/j.molstruc.2008.12.066" @default.
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