6533b852fe1ef96bd12aab1f
RESEARCH PRODUCT
Attractive halogen···halogen interactions in crystal structure of trans-dibromogold(III) complex
Victor N. KhrustalevVictor N. KhrustalevAndreii S. KritchenkovAlexander S. NovikovMatti HaukkaAlexander G. TskhovrebovAlexander G. Tskhovrebovsubject
chemistry.chemical_classificationMaterials science010405 organic chemistryCrystal structure010402 general chemistryCondensed Matter Physics01 natural sciences0104 chemical sciencesInorganic ChemistrySupramolecular polymersCrystallographychemistryHalogenNon-covalent interactionsGeneral Materials Sciencedescription
Abstract A synthesis of the trans-dibromogold(III) t-Bu-Xantphos complex and its self-assembly into infinite 1-dimensional chain in the solid state is reported. The new complex characterized using elemental analyses (C, H, N), ESI-MS, 1H and 13C NMR techniques and X-ray diffraction analysis. Results of DFT calculations followed by the topological analysis of the electron density distribution within the framework of QTAIM method at the ωB97XD/DZP-DKH level of theory reveal that strength of attractive intermolecular non-covalent interactions Br···Br in the crystal is 1.2–1.6 kcal/mol.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-07-24 | Zeitschrift für Kristallographie - Crystalline Materials |