Zhen-jun Si

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In this paper, a quantum chemistry method was used to investigate the effect of different sizes of substituted phenanthrolines on absorption, energy transfer, and the electroluminescent performance of a series of Eu(TTA)(3)L (L = [1,10] phenanthroline (Phen), Pyrazino[2,3-f][1,10]phenanthroline (PyPhen), 2-methylprrazino[2,3-f][1,10]phenanthroline(MPP),(More)
We report a comparative quantum-chemical study of the electronic structures and optical properties of a series of cationic complexes [M(ppy)(2)(N--N)](+) (N--N = Hcmbpy = 4-carboxy-4'-methylbpy, M = Rh (Rh1), Ir(Ir2); N--N = H(2)dcbpy = 4,4'-dicarboxy-bpy, M = Rh (Rh3) and Ir (Ir4)). The theoretical calculation reveals that the increased number of -COOH(More)
In the title compound, [ReBr(C(14)H(11)N(3)O)(CO)(3)]·CH(2)Cl(2), the coordination geometry of the Re(I) atom is a distorted ReC(3)N(2)Br octa-hedron with the carbonyl C atoms in a fac arrangement. Within the 2-(pyridin-2-yl)-5-p-tolyl-1,3,4-oxadiazole ligand, the dihedral angles between the oxadiazole ring and the pyridine (py) and benzene (bz) rings are(More)
Quantum-chemistry methods were explored to investigate the electronic structures, injection and transport properties, absorption and phosphorescence mechanism of a series of blue-emitting Ir(III) complexes {[(F(2)-ppy)(2)Ir(pta -X/pyN4)], where F(2)-ppy = (2,4-difluoro)phenylpyridine; pta = pyridine-1,2,4-triazole; X = phenyl(1); p-tolyl (2);(More)
In the title rhenium(I) complex, [ReBr(C(13)H(9)N(3)O)(CO)(3)]·CH(2)Cl(2), the dichloro-methane solvent mol-ecule is disordered over two positions with an occupancy ratio of 0.81 (15):0.19 (15). The Re(I) atom is coordinated by two N atoms from a 2-phenyl-5-(pyridin-2-yl-κN)-1,3,4-oxadiazole (L) ligand, three C atoms from three carbonyl groups and a Br atom(More)
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