One novel and unprecedented one-dimensional zinc coordination polymer with a N,O-donor chelating phenolic ligand, 3-n-butyl-2-(2-hydroxyphenyl)-3H-benzimidazole: synthesis, structure, characterization, photoluminescence and theoretical calculations

Abstract One novel and unprecedented 1D zinc coordination polymer with an unsymmetrical N , O -donor phenolic ligand, [Zn(bpbm) 2 ] n ( 1 ) (Hbpbm · HCl · H 2 O = 3- n -butyl-2-(2-hydroxyphenyl)-3 H -benzimidazole hydrochloride hydrate) has been prepared and characterized crystallographically, and the geometric structure and photoluminescent properties, investigated experimentally and theoretically by DFT level. The deprotonated ligands, bpbm − , as μ 2 -bridging, adopt uncommon ( O , N )-bridging poly(oligo)merization coordination mode, and not the common O -bridging poly(oligo)merization coordination mode. The photoluminescent property is assigned to π → π ∗ ligand-to-ligand charge transfer transition (LLCT).