409071-16-5, Name is Lithium difluoro(oxalato)borate, molecular formula is C2BF2LiO4, molweight is 143.7678(g/mol). In this document, Heteroleptic [Cu(NN)P-2](+)-type cuprous complexes and their structural modulation on phosphorescent color: Synthesis, structural characterization, properties, and theoretical calculations. Recommanded Product: 409071-16-5.
Four new heteroleptic [Cu(NN)P-2](+)-type cuprous complexes-1-TPP, 2-POP, 3-Xantphos, and 4-DPPF-were designed and synthesized using a diimine ligand 2-(2 ‘-pyridyl)benzoxazole (2-PBO) and different phosphine ligands (TPP, triphenylphosphine; POP, bis[2-(diphenylphosphino)phenyl]ether; Xantphos, 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; DPPF, 1,1 ‘-bis(diphenylphosphino)-ferrocene). All complexes were characterized using single-crystal X-ray diffraction, spectroscopic analysis (infrared, UV-Vis.), elemental analysis, and photoluminescence (PL). Single-crystal X-ray diffraction revealed complexes 1-4 as isolated cation complex structures with a tetrahedral CuN2P2 coordination geometry and diverse P-Cu-P angles. Their UV-Vis. absorption spectra exhibited a blue-shift sequence in wavelength with an enlarged P-Cu-P angle from 4 to 2 then to 3 and then to 1. The PL emission peaks of 1-3 also exhibited a similar blue-shift sequence (2 -> 3 -> 1). Their PL lifetime in microseconds (7.5, 5.1, and 4.7 mu s for 1, 2, and 3, respectively) indicated that their PL behavior represents phosphorescence. Time-dependent density functional theory (TD-DFT) calculation and wavefunction analysis revealed that S-1 and T-1 states of 1-3 should be assigned as metal-ligand and ligand-ligand charge-transfer (ML + L’L)CT states. Their UV-Vis. absorption and phosphorescence should be attributed to the charge transfer from the P-Cu-P segment to the 2-PBO ligand. Therefore, as the P-Cu-P angle increased (lower HOMO), the energy of S-1 and T-1 states also increased, following the change of PL color.
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Reference:
Benzoxazole – Wikipedia,
,Benzoxazole | C7H5NO – PubChem