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Attractive halogen···halogen interactions in crystal structure of trans-dibromogold(III) complex

Content Provider	Scilit
Author	Tskhovrebov, Alexander G. Novikov, Alexander S. Kritchenkov, Andreii S. Khrustalev, Victor N. Haukka, Matti
Copyright Year	2020
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.
Related Links	https://www.degruyter.com/downloadpdf/journals/zkri/ahead-of-print/article-10.1515-zkri-2020-0045/article-10.1515-zkri-2020-0045.pdf
Ending Page	480
Page Count	4
Starting Page	477
ISSN	21944946
e-ISSN	21967105
DOI	10.1515/zkri-2020-0045
Journal	Zeitschrift für Kristallographie - Crystalline Materials
Issue Number	10
Volume Number	235
Language	English
Publisher	Walter de Gruyter GmbH
Publisher Date	2020-07-24
Access Restriction	Open
Subject Keyword	Zeitschrift Für Kristallographie - Crystalline Materials Crystallography Halogen–halogen Interactions Non-covalent Interactions Supramolecular Polymers Journal: Zeitschrift für Kristallographie - Crystalline Materials, Issue- 3
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics Materials Science Inorganic Chemistry

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