Herein, we performed first principles density functional theory (DFT) calculations to explore the structural and electronic properties of various transition metal complexes of 4-(2,2';6',2',2''-terpyridine)-4-mercaptobenzoic acid ligand. The structural and electronic analyses reveal that among the 3d metal (Cr-Zn) atoms, the Co and Zn complexes exhibit high structural stability and large highest occupied molecular orbital lowest unoccupied molecular orbital (HOMO-LUMO) gap. Further, the adsorption study of stable complexes onto Futile TiO2 (101) surface infers that former is firmly bonded with the substrate. The deduced electronic structure suggests that charge transfer from complex to substrate is possible during its excitation. (C) 2017 Elsevier B.V. All rights reserved.