biostudies-literatureUnknown60(13)Ionescu AMinistero dell???Istruzione, dell???Universit?? e della RicercaThe synthesis and the electrochemical, photophysical, structural, and photoconductive properties of three new heteroleptic Pd(II) complexes with various 3',5'- disubstituted-2-(2'-pyridil) pyrroles H(N^N) as coordinated ligands are reported. The coordination of the metal center was completed by a functionalized Schiff base H(O^N) used as an ancillary ligand. The [(N^N)Pd(O^N)] complexes showed highly interesting photoconductive properties which have been correlated to their electronic and molecular structures. Theoretical density functional theory (DFT) and time-dependent DFT calculations were performed, and the results were confronted with the organization in crystalline phase, allowing to point out that the photoconductive properties are mainly a consequence of an efficient intramolecular ligand-to-metal charge transfer, combined to the proximity between the central metal and the donor moieties in the solid-state molecular stacks. The reported results confirm that these new Pd(II) complexes form a novel class of organometallic photoconductors with intrinsic characteristics suitable for molecular semiconductors applications.Inorganic chemistry9287-9301https://www.ebi.ac.uk/biostudies/studies/S-EPMC8277164biostudies-literaturePhotoconductive Properties and Electronic Structure in 3,5-Disubstituted 2-(2'-Pyridyl)Pyrroles Coordinated to a Pd(II) Salicylideneiminate Synthon.PMC8277164Godbert NAiello ILa Deda MAmati MGarcia-Orduna PIonescu ATermine RCrispini AGhedini MLelj FGolemme AfalsePhotoconductive Properties and Electronic Structure in 3,5-Disubstituted 2-(2'-Pyridyl)Pyrroles Coordinated to a Pd(II) Salicylideneiminate Synthon.The synthesis and the electrochemical, photophysical, structural, and photoconductive properties of three new heteroleptic Pd(II) complexes with various 3',5'- disubstituted-2-(2'-pyridil) pyrroles H(N^N) as coordinated ligands are reported. The coordination of the metal center was completed by a functionalized Schiff base H(O^N) used as an ancillary ligand. The [(N^N)Pd(O^N)] complexes showed highly interesting photoconductive properties which have been correlated to their electronic and molecular structures. Theoretical density functional theory (DFT) and time-dependent DFT calculations were performed, and the results were confronted with the organization in crystalline phase, allowing to point out that the photoconductive properties are mainly a consequence of an efficient intramolecular ligand-to-metal charge transfer, combined to the proximity between the central metal and the donor moieties in the solid-state molecular stacks. The reported results confirm that these new Pd(II) complexes form a novel class of organometallic photoconductors with intrinsic characteristics suitable for molecular semiconductors applications.2021-01-01T00:00:00Z2021 Jul2024-02-15T05:11:45.698Z2022-02-10T19:39:37.159ZS-EPMC82771643412600710.1021/acs.inorgchem.0c02991