Dinuclear silver(I)- and gold(I)- N heterocyclic carbene complexes; Synthesis, structural characterizations, photoluminescence and theoretical studies

Herein, a new family of cationic Ag(I)-and Au(I)-, complexes ligated to a novel C boolean AND N donor N -heterocyclic carbene (NHC) ligand 3-methyl-1-(1-methyl-2-methylbenzoyl)imidazolin-2-ylidene, (1) are described. Compound 3-methyl-1-(1-methyl-2-methylbenzoyl)imidazolium hexafluorophosphate (1.HPF6) essentially serves as a carbene precursor that delivers the NHC carbene to Ag(I) and Au(I). The corre-sponding complex [{Ag(1)}{PF6 }] 2 ,(2), was prepared using mild base Ag2O and 3-methyl-1-(1-methyl-2-methylbenzoyl)imidazolium hexafluorophosphate (1.HPF6). Transmetallation method was capitalized to synthesize [{Au(1)}{PF6 }] 2, (3). All the novel compounds were characterized by elemental analysis, 1 H NMR, 13 C NMR, HR mass spectroscopic studies, and finally by single crystal X-ray studies. X-ray crystallo-graphic studies revealed that the dinuclear complex 2 and 3 adopt linear geometry (Ccarbene-Ag/Au-Nimi) where strong Ag-Ag and Au-Au interaction present. The structural assignments were further supported by DFT calculations. TDDFT studies have been performed to inside into the electronic properties. (c) 2022 Elsevier B.V. All rights reserved.