ML 2 ]ÁyC 2 H 5 OHÁzH 2 O complexes (M=Co II (1) and Ni II (2), y = 4, z = 0; M=Cu II (3), y = 0, z = 3; HL = N-(2-thiazolyl)-1H-benzotriazole-1-carbothioamide) were prepared, characterized (elemental analysis, TG, FT IR, UV-Vis, EPR, magnetic and conductance measurement) and tested for their antimicrobial activity against Escherichia coli and Staphylococcus aureus. Complexes 1-3 consist of a metal center having a considerable tetrahedral distortion in the xy-plane from the square planar stereochemistry MN 2 S 2 formed by the two deprotonated benzotriazole ligands. TD-DFT calculations were carried out at B3LYP/6-31G * level of theory to understand the electronic structure and to explain the related experimental findings. Natural bond orbital analysis was performed to provide details about the electronic arrangement, type of hybridization and the nature of bonding. Coordination of HL to Co II gave rise to inactive compound, but the development of Ni II and Cu II complexes did not clearly change the toxicity of the free HL.