Molecular structures and vibrational frequencies for cis-[PdCl2(tmen)] and cis-[Pd(N3)2(tmen)]: A DFT study

Theoretical molecular structures of the complexes cis-[PdCl2(tmen)] and cis-[Pd(N3)2(tmen)] (tmen = N,N,N′,N′-tetramethylethylenediamine) were investigated using B3LYP/DFT method. The calculated molecular parameters, bond distances and angles, revealed a square-planar geometry around the metallic center for both compounds with the azide being linear. The theoretical infrared spectra of C1 symmetry (electronic state 1A) of the compounds are in agreement with the experimental data.

Graphical abstractTheoretical molecular structures of the complexes cis-[PdCl2(tmen)] and cis-[Pd(N3)2(tmen)] (tmen = N,N,N′,N′-tetramethylethylenediamine) were investigated using B3LYP/DFT method.Figure optionsDownload full-size imageDownload as PowerPoint slide