Density functional investigation of the molecular structures, vibrational and absorption spectra of metal thiolate complexes, M(SC6H5)3 (MÂ =Â As, Sb or Bi)

► Three metal thiolate complexes have been calculated with four density functional methods. ► mPW1PW is superior to other four theoretical methods for Sb-thiolate and As-thiolate complexes. ► B3LYP gives better performance than other four methods for Bi-thiolate complex. ► B3LYP was used to predict the formation process of Bi-O bond in Bi7-metallothionein.