Probing H-positioning in the lithiated salt of 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone and in the tetramethoxyquinone crystals

DOI

We have recently synthesized new families of redox-active organic compounds based on quinonic-type systems. Two members (tetramethoxy-p-benzoquinone (TMQ) and Li2DHDMQ4H2O) turn out to be promising electrode materials for greener Li-ion batteries. In both cases, conventional X-ray sources were sufficient to indicate the kind of space groups in which the structure crystallizes (space group P21/n for both). However, such studies were not satisfactory enough to determine precisely the hydrogen positioning, which is especially crucial for the comparison of the low (100K) and room temperature phases of the Li2DHDMQ4H2O. This latter indeed involves an ordering of the hydrogen atoms within a supercell at 100 K. In all cases, dispersion-corrected DFT calculations proposed slightly modified hydrogen localization leading to longer D-H bond lengths than X-ray data. Here we would like i) to precisely determine the position of H within the various phases ii) to provide a structural database able to validate and improve the dispersion correction in DFT-D treatment as a function of the thermal effect.

Identifier
DOI https://doi.org/10.5291/ILL-DATA.5-21-1081
Metadata Access https://data.ill.fr/openaire/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=10.5291/ILL-DATA.5-21-1081
Provenance
Creator Barres, Anne Lise; Frayret, Christine; Suard, Emmanuelle
Publisher Institut Laue-Langevin
Publication Year 2014
Rights OpenAccess; info:eu-repo/semantics/openAccess
OpenAccess true
Representation
Resource Type Dataset
Size 2 GB
Version 1
Discipline Particles, Nuclei and Fields