Abstract

This work is a theoretical study of the electronic properties of the reported bimetallic complexes M2(Ms(CH2SCN)3)2 (where M = Cu+, Ag+, Au+) coordinate with Ms(CH2SCN)3 ligand acting simultaneously as a bidentate chelate and bridge. The electronic properties were studied using reactivity indexes, Fukui function, NICS indexes showing that the metal is susceptible to a nucleophilic attack, whereas the nitrogen and sulfur ligand are susceptible to an electrophilic attack, and that the Phenyl ring aromaticity does not change with the metallic size. The absorption properties were studied via TD-DFT methods incorporating the relativistic scalar and spin–orbit correction. The most intense transitions are mainly localized in the visible region of the spectrum with a Metal to Ligand Charge Transfer (MLCT) character. The metal/ligand interactions were studied via the Morokuma-Ziegler decomposition scheme and Natural Orbital of Chemical Valence (NOCV). The three complexes might act as photocatalyst due to their visible light absorption observed transitions. © 2024 Elsevier B.V.