Bis(tetra-n-butylammonium) bis(5,6-dicyanopyrazine-2,3-dithiolato-κ²S,S′)palladium(II)

Abstract

In the title complex, (C16H36N)2[Pd(C6N4S2)2], the centrosymmetric dianion is planar, with an r.m.s. deviation of 0.034 (8) Å. The PdII atom, lying on an inversion center, has a square-planar coordination geometry, with Pd—S bond lengths of 2.276 (3) and 2.294 (3) Å.

Geometrical structure, electronic and nonlinear optical properties of square‐planar heteroleptic complexes containing bypridine and pyrazine dithiolate derivatives as dye‐sensitized solar cell: A DFT study

“…The important optimized geometrical parameters of studied complexes are listed in Table . A very good agreement between the calculated and experimental values of the structural parameters of similar diimine‐dithiolate complexes confirms the accuracy of the present computational approach (see Table S2 in the Supplementary information).…”

“…Ground‐state gas‐phase geometry optimization of the [M (bpy)(dithiolate)] derivatives was optimized at B3LYP exchange correlation functional using 6‐31G(d) for C, H, O, S and N atoms, and LANL2DZ basis set for Ni, Pd and Pt atoms. This functional was chosen based on literature precedent for similar diimine dithiolate complexes and the comparison of structural results with the available experimental data . Although B3LYP is probably the most widely used functional in DFT calculations on transition metal complexes, to ensure the accuracy of the obtained results, the CAM‐B3LYP, B3PW91 and PBEPBE functionals were also employed (Table S1).…”

“…The syntheses of dithiolene ligands with N coordinating groups have been reviewed by Rabac and Almeida . A series of transition metal complexes with cyano functionalized pyrazine rings (dcdmp) and/or without the cyano functionalization (pdt and qdt) were reported as bis dithiolene complexes, namely [M (dcdmp) 2 ] (M = Ni, Pd) and [M (qdt) 2 ] (M = Ni, Pd, Pt), as well as Na [Cu (pdt) 2 ]·2H 2 O and nBu 4 N[Cu (pdt) 2 ] . To our knowledge, no experimental and theoretical studies have been reported for M (diimine)(dithiolate) complexes of group VIII metals with pyrazine dithiolate derivatives and bypridine ligand.…”

Steady-State Spectroscopic Analysis of Proton-Dependent Electron Transfer on Pyrazine-Appended Metal Dithiolenes [Ni(pdt)2], [Pd(pdt)2], and [Pt(pdt)2] (pdt = 2,3-Pyrazinedithiol)

“…While the [Ni­(pdt) 2 ] complex has been previously crystallized with tetra -ethylammonium counterions by others , and with tetra -butylammonium counterions by us, the Pd and Pt versions of this complex are not presented in the literature. However, the ethyl-substituted analogue for both metals , and the cyano-substituted analogue for Pd , have been previously described.…”