A series of rhenium(I) tricarbonyl complexes having a general formula fac-[Re (CO)(3)(L)(R-N boolean AND N)] (L = Br; N boolean AND N = tert-butylated pyridyltetrazole; R = -H, 1; -NO2, 2; -CN, 3; -OCH3, 4; -CH3, 5) have been investigated theoretically by density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. The calculated results reveal that introductions of different groups on R position of N boolean AND N ligand can induce changes on electronic structures, photophysical properties and emission quantum yield for these complexes. When the electron-withdrawing groups (-NO2 and -CN) are introduced in complex 2 and 3, the lowest energy absorption and emission bands are red-shifted compared with that of 1. On the contrary, the introduction of electron-donating group (-OCH3 and -CH3) in complex 4 and 5 cause corresponding blue-shifted. For these complexes, the stronger electron donating ability of introduced group on N boolean AND N ligand is, the larger blue-shifted of the lowest energy absorption and emission bands is. The solvent effect on absorption and emission spectrum indicates that the lowest-energy absorption and emission bands have both red shifts with the decrease of solvent polarity. The electronic affinity (EA), ionization potential (IP) and reorganization energy (lambda) results show that complex 4 may be suitable to be used as an emitter in organic light-emitting diodes OLEDs. Meanwhile the emission quantum yield of complex 4 is possibly higher than other complexes. (C) 2016 Elsevier B.V. All rights reserved.