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Synthesis, Structure, Photoluminescence and Theoretical Study of (MQ)(CdBr₄) with MQ²⁺ Generated In Situ (MQ²⁺ = N-Me-4,4′-bipyridinium)

X.-N. Fang*, W.-T. Chen, Y.-P. Xu, Q.-Y. Luo and H.-L. Chen

School of Chemistry and Chemical Engineering, Jiangxi Province Key Laboratory of Coordination Chemistry, Jinggangshan University, 343009, Ji’an, Jiangxi, PR China

A new compound (MQ)(CdBr₄) (1; MQ²⁺ = N-Me-4,4′-bipyridinium), in which the MQ²⁺ was generated in situ, has been synthesized via hydrothermal reaction. The title compound features an isolated structure, based on discrete MQ²⁺ moieties and tetrahedral cadmium atoms terminally coordinated by four bromine atoms. The MQ²⁺ moieties and tetrabromo-cadmium dianions are linked via hydrogen bonds. Photoluminescent investigation reveals that the title compound displays a strong blue-light emission, which is attributed to a ligand-to-ligand charge-transfer (LLCT; from the HOMO of the bromine atoms to the LUMO+1 of the MQ²⁺ moieties) mechanism probed by molecular orbital (MO) calculations.

Keywords: Cadmium, Crystal structure, LLCT, MO, Photoluminescence