Influence of Aromatic Cations on the Structural Arrangement of Hg(II) Halides

Francisco Sánchez-Férez, Xavier Solans-Monfort, Teresa Calvet, Mercè Font-Bardia, Josefina Pons*

*Corresponding author for this work

Research output: Contribution to journalArticleResearchpeer-review

2 Citations (Scopus)


Understanding the structure and arrangement of hybrid metal halides and their contribution to the optoelectronic properties is, thus far, a challenging topic. In particular, new materials composed of d10 metal halides and pyridinium cations are still largely unexplored. Therefore, we report the synthesis and characterization of six Hg(II) salts built up from (Hg2Cl6)2- or (HgX4)2- anions (X = Cl, Br, I) and 2,2′-bipyridium (2,2′-Hbipy)+, 2,2′-bipyridine-1,1′-diium (2,2′-H2bipy)2+, or 1,10-phenantrolinium (1,10-Hphen)+ cations, using the same experimental conditions. All of them have been characterized by PXRD, EA, FTIR-ATR, and 1H NMR spectroscopies; single-crystal X-ray diffraction; and TG/DTA determinations. The study of their packing via Hirshfeld surface analysis and 3D deformation density mapping revealed the contributions of the intermolecular interactions to the structural arrangement, notably, the effect of the cation planarity on them. Successively, periodic DFT calculations showed that (i) the valence and conducting bands are mainly composed of the p orbitals of the halide and the organic cation, respectively, and (ii) the corresponding band gap depends mainly on the halide.

Original languageEnglish
Pages (from-to)29357-29372
Number of pages16
JournalACS omega
Issue number45
Publication statusPublished - 17 Nov 2020


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