Influence of Aromatic Cations on the Structural Arrangement of Hg(II) Halides
Sánchez Férez, Francisco (Universitat Autònoma de Barcelona. Departament de Química)
Solans Monfort, Xavier (Universitat Autònoma de Barcelona. Departament de Química)
Calvet, Teresa (Universitat de Barcelona)
Font-Bardia, Mercè (Universitat de Barcelona)
Pons Picart, Josefina (Universitat Autònoma de Barcelona. Departament de Química)

Fecha:	2020
Resumen:	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 d 10 metal halides and pyridinium cations are still largely unexplored. Therefore, we report the synthesis and characterization of six Hg(II) salts built up from (HgCl) 2- or (HgX) 2- anions (X = Cl, Br, I) and 2,2'-bipyridium (2,2'-Hbipy) +, 2,2'-bipyridine-1,1'-diium (2,2'-Hbipy) 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 1 H 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.
Ayudas:	Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1687 Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-132 Agencia Estatal de Investigación CTQ2017-89132-P
Nota:	Altres ajuts: Fundació La Caixa CB615921 i CB616406
Nota:	Article publicat amb una ACS AuthorChoice License" - https://pubs.acs.org/page/policy/authorchoice_termsofuse.html
Derechos:	Tots els drets reservats.
Lengua:	Anglès
Documento:	Article ; recerca ; Versió publicada
Publicado en:	ACS omega, Vol. 5, Num. 45 (November 2020) , p. 29357-29372, ISSN 2470-1343

DOI: 10.1021/acsomega.0c04175
PMID: 33225167

16 p, 8.1 MB

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