Molecular structures and vibrational frequencies for [PdX2(tdmPz)] (X = Cl−, SCN−): A DFT study

Experimental and DFT study on the compounds [PdCl2L2] (L =4-methylpyrazole, 4-iodopyrazole)

“…23 The computational strategy used in this work has already been used successfully in previous studies on coordination compound and organic molecules. 16,20,21 …”

“…13 Particularly, we are interested in acquiring more information about the building blocks [PdCl 2 L 2 ] (L = 4-substituted pyrazoles) since the reaction of these compounds with azide ion gives rise to unusual coordination polymers instead of hydrogen-bonded supramolecular arrays. 14,15 As a part of our ongoing studies involving DFT calculations for metal-based compounds, 16 we describe herein the synthesis and spectroscopic characterization of the two molecular building blocks dichlorobis(4-methylpyrazole)palladium(II) (1) and dichlorobis(4-iodopyrazole)palladium(II) (2) together with the results of DFT calculations via B3LYP method. The geometry of the complexes 1 and 2 were optimized and their theoretical IR spectra were discussed based on the experimental data.…”

3,5-Dimethyl-1-thiocarbamoylpyrazole and its Pd(II) complexes: Synthesis, spectral studies and antitumor activity

“…In our previous paper, we have performed an infrared theoretical analysis on compounds 1 and 4 [13]. The FT-IR spectra of the complexes 2 and 3 were interpreted using the assignments for tdmPz [24], 1 and 4 [13].…”

“…Motivated by the aforementioned findings, and as a part of our continuing research program in the field of coordination and biological chemistry of azolyl complexes [13][14][15][16][17][18][19][20][21][22], we present herein the evaluation of the in vitro cytotoxic activity of the compounds [PdCl 2 (tdmPz)] (1), [PdBr 2 (tdmPz)] (2), [PdI 2 (tdmPz)] (3) and [Pd(SCN) 2 (tdmPz)] (4) (tdmPz ¼ 1-thiocarbamoyl-3,5-dimethylpyrazole) against murine mammary adenocarcinoma (LM3 and LMM3) and lung adenocarcinoma (LP07) as well towards normal murine peritoneal exudate cells (PEC). In addition, this paper also describes the synthesis of two new compounds [PdBr 2 (tdmPz)] (2) and [PdI 2 (tdmPz)] (3), which were characterized by means of elemental analysis, IR, UV-Vis, 1 H and 13 C{ 1 H} NMR spectroscopy.…”

“…Recent studies have described that some 1-thiocarbamoylpyrazolyl chelates of palladium(II) displayed antiamoebic [9][10][11] and antitumor properties [12]. Recently, we have reported the synthesis and DFT studies on the compounds of general formulae [PdX 2 (tdmPz)] (X ¼ Cl, SCN; tdmPz ¼ 1-thiocarbamoyl-3,5-dimethylpyrazole) [13]. However, to the best of our knowledge, antitumor studies on this class of compounds have not been described yet in literature.…”