Cyclometalated Ir(III) complexes are of particular interest due to the wide tunability of their electronic structure via variation of their ligands. Here, a series of heteroleptic Ir-based photosensitizers with the general formula [Ir(CN)2(N ∧N)]+ has been studied theoretically by means of an optimally-tuned long-range separated density functional. Focusing on the steady-state absorption spectr...

Three heteroleptic cationic iridium(iii) complexes containing a cyclometalating 2-[3-(7-naphthalimidylfluoren-2'-yl)phenyl]pyridine ligand and different diimine (N^N) ligands (N^N = 2,2'-bipyridine (bpy, ), 1,10-phenanthroline (phen, ), and 5,5'-bis[7-(benzothiazol-2'-yl)fluoren-2'-yl]-2,2'-bipyridine (BTF-bpy, )) were synthesized and characterized. The photophysics of these complexes was syste...

Tow new compound of type [(chelate)2Cu-OH-Cu(chelate)2] X3.nH2O, where chelate=1,10-phenanthroline; X=Cl¯(n=3.5) and chelate=4,4'-dimethyl-2,2'-bipyridine;  (n=5) have been synthesized and their properties investigated. The complexes show room temperature magnetic moment order of 1.0 B.M. per copper atom. The X-band ESR spectrum of powdered sample...

In this study, we investigate the impact of N-methylation on electronic and photophysical properties both homoleptic heteroleptic Ru(II) bis-terpyridine complexes based recently reported ligand 4’-(4-bromophenyl)-4,4’’’: 4’’,4’’’’-dipyr-idinyl-2,2’ : 6’,2’’-terpyridine (Bipytpy), with pyridine substituents in 4- 4’’-position. The first reduction methylated takes place at pyridinium site is obse...

Three new heteroleptic cationic iridium(III) complexes (1-3) bearing 5,5'-bis(7-benzothiazolylfluoren-2'-yl)-2,2'-bipyridine (N^N) and 2-(7-R-fluoren-2'-yl)pyridine (R = H, naphthalimide, NPh2) (C^N) ligands were synthesized and characterized. Their photophysical properties were investigated systematically by UV-vis absorption, emission, and transient absorption spectroscopy, and the UV-vis abs...

Barium complexes ligated by bulky boryloxides [OBR2]− (where R=CH(SiMe3)2, 2,4,6-iPr3-C6H2 or 2,4,6-(CF3)3-C6H2), siloxide [OSi(SiMe3)3]−, and/or phenoxide [O-2,6-Ph2-C6H3]−, have been prepared. A diversity of coordination patterns is observed in the solid state for both homoleptic and heteroleptic complexes, with numbers ranging between 2 4. The identity bridging ligand dimers [Ba(μ2-X1)(X2)]2...

Interfacial electron injection from a photoexcited surface-immobilized dye to semiconductor substrate is key reaction for dye-sensitized photocatalysts. We previously reported that the molecular orientation of heteroleptic Ir(III) photosensitizer on TiO2 nanoparticle surface was important efficient interfacial injection. In this work, overcome weak light absorption ability and improve photoindu...

Using the HETPHEN approach, five new heteroleptic copper(I) complexes composed of a push-pull 4,4'-styryl-6,6'-dimethyl-2,2'-bipyridine ligand and a bulky bis[(2-diphenylphosphino)phenyl]-ether (DPEphos) or a bis2,9-mesityl phenanthroline (Mes2Phen) were prepared and characterized by electronic absorption spectroscopy, electrochemistry, and TD-DFT calculations. These complexes exhibit very inte...

Neophylpalladium complexes of the type [Pd(CH(2)CMe(2)Ph)(N-O)(L)], where N-O is picolinate or a related bidentate, monoanionic ligand (6-methylpyridine-2-carboxylate, quinoline-2-carboxylate, 2-pyridylacetate or pyridine-2-sulfonate) and L is pyridine or a pyridine derivative, efficiently catalyze the oxidation of a range of aliphatic, benzylic and allylic alcohols with oxygen, without requiri...