2 (M = Zn, Cd) attract much interest due to the possibility to obtain metal com plexes with photo and electroluminescence proper ties. Practical importance of these metal chelates is the use of such compounds as emitting layers in organic light emitting diodes (OLED) and also as electron transport layers in these devices. Metal chelates lumi nescing in the blue spectral range, for example, the zinc complexes with 7 azaindoles [1-3], di 2 pyridy lamine, 2,6 bis(2 pyridylamino)pyridine [4], 2,6 bis(benzimidazolyl)pyridine [5, 6], 1,3,4 oxadiazole, 2 (2' hydroxyphenyl) 5 phenyl 1,3 oxadiazole [7], and 2 (2' hydroxyphenyl) 2 oxazoline [8], which is rarely met for standard inorganic luminophores.The OLED devices were produced in which the heterocyclic zinc(II) complexes with 2 (2' hydro xyphenyl)benzimidazole [9-11], 2 (2' hydroxyphe nyl)benzoxazole [12][13][14], 2 (2' hydroxyphenyl)ben zothiazole [15][16][17][18][19][20], and 2 (2' tosylaminophenyl)ben zoxazole [21,22] were used as electroluminescent lay ers. These complexes are resistant to the exposure, light, and temperature. They are synthetically accessi ble, have suitable pholuminescent (PL) and electy roluminescent (EL) properties, can be readly modi fied for optimization of characteristics, and form homogenous thin films upon vacuum thermal evapo ration.However, an information about the electronic structures of the complexes is very important, along with the structure, photophysical properties, thermal stability, and volatility, for the development of new electroluminescent layers in OLED. One of criteria for the selection of materials for the production of OLED is the correspondence of the work functions of the electrode materials to the positions of the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) of the sub stance of the active electroluminescent layer [23][24][25].In this work, the data on the synthesis, X ray dif fraction analysis, and photoluminescence properties of the bis[2 (4' bromopyrazolyl 1') 3 tosylaminopy ridinato]zinc(II) complex (ZnL 2 , I) are presented. The experimental results and the data on the elec tronic structure of ZnL 2 were compared to the quan Abstract-2 (4' Bromopyrazolyl 1') 3 tosylaminopyridine (HL 3 ) and its complex ZnL 2 (I) are synthesized, and their structures are studied by IR, UV, and 1 H NMR spectroscopy. The molecular structure of complex ZnL 2 is determined by X ray diffraction analysis. The atomic structure of ZnL 2 is confirmed by the optimi zation of the molecular geometry using quantum chemical calculations in the density functional theory approximation. The experimental bands in the absorption spectrum of complex I are interpreted on the basis of the calculations, and its photoluminescence properties are studied.