Platinum diimine-dithiolate complexes as a new class of photoconducting compounds for pristine photodetectors: case study on [Pt(bipy)(Naph-edt)] (bipy = 2,2′-bipyridine; Naph-edt²⁻= 2-naphthylethylene-1,2-dithiolate)

Abstract

The photoconducting properties of platinum diimine-dithiolate complex [Pt(bipy)(Naph-edt)] (1; bipy = 2,2'-bipyridine; Naph-edt2– = 2-naphthylethylene-1,2-dithiolate) were investigated. DFT calculations on a model assembly with four complex units suggest that the...

[AuIII(N^N)Br2](PF6): A Class of Antibacterial and Antibiofilm Complexes (N^N = 2,2′-Bipyridine and 1,10-Phenanthroline Derivatives)

“…The mechanism of action of Au III compounds is still a matter of debate and is under investigation . Some insights into the biological activity of the title compounds could be inferred from DFT calculations (Tables S4–S26 and Figures S9 and S10), carried out on the complex cations of compounds 1 – 10 based on previous studies on related systems. ,− Analysis of the eigenvalues of Kohn–Sham (KS) frontier molecular orbitals at the optimized geometry (Table S25) shows that the complex cations of compounds 1 , 4 , 6 , and 9 feature the most stable lowest unoccupied molecular orbitals (KS-LUMOs), which are antibonding in nature with respect to the gold–halogen bonds (Figure S10). Calculated KS-LUMO eigenvalues (ε LUMO ; Tables and S25) can be related to the experimental reduction potentials E pc 1 (Figure ), defining two groups of compounds: while the complex cations of compounds 3 , 7 , and 8 show the highest ε LUMO values, resulting in less positive E pc 1 values, the remaining complexes feature lower ε LUMO values, being therefore more prone to reduction.…”

“…The computational investigation on the complex cations of 1 – 10 was carried out at the DFT level by adopting the Gaussian 16 suite of programs. Following the results of previously reported calculations on related systems, ,− the PBE0 hybrid functional was adopted, along with the full-electron split valence basis sets (BSs) def2-SVP for light atomic species (C, H, N, Cl, and Br) and CRENBL basis sets with RECPs , for heavier gold species. BS data were extracted from the EMSL BS Library .…”

Self-Assembly of Supramolecular Architectures Driven by σ-Hole Interactions: A Halogen-Bonded 2D Network Based on a Diiminedibromido Gold(III) Complex and Tribromide Building Blocks

“…The computational investigation on the complex cation [Au(phen)Br 2 ] + , the tribromide anion [Br 3 ] − , and the [Au(phen)Br 2 ](Br 3 ) system was carried out at the DFT level by adopting the Gaussian 16 [ 55 ] suite of programs. Following the results of previously reported calculations on related systems [ 56 , 57 , 58 ], the PBE0 [ 59 ] hybrid functional was adopted, along with the full-electron split valence basis sets (BSs) def2-TZVP [ 60 ] for light atomic species (C, H, N, Cl, and Br) and the CRENBL basis sets [ 61 ] with RECPs for heavier gold species. BS data were extracted from the EMSL BS Library [ 62 ].…”

A new class of third-order nonlinear optical materials: laser pulse-duration dependant saturable absorption and nonlinear refraction in platinum(ii) diimine-dithiolate complexes

“…12 Potential applications based on these properties include light-driven hydrogen generation, 13,14 and use in devices such as dye-sensitized solar cells 15,16 and photodetectors. 17,18 These systems also find applications as nonlinear optical (NLO) materials. 19 In particular, the second-order NLO properties of these systems were studied both experimentally 20,21 and theoretically, 8,[22][23][24] prompted by their lack of an inversion centre.…”