A1 Journal article (refereed)
Attractive halogen···halogen interactions in crystal structure of trans-dibromogold(III) complex (2020)


Tskhovrebov, Alexander G.; Novikov, Alexander S.; Kritchenkov, Andreii S.; Khrustalev, Victor N.; Haukka, Matti (2020). Attractive halogen···halogen interactions in crystal structure of trans-dibromogold(III) complex. Zeitschrift für Kristallographie : Crystalline materials, 23 (10), 477-480. DOI: 10.1515/zkri-2020-0045


JYU authors or editors


Publication details

All authors or editors: Tskhovrebov, Alexander G.; Novikov, Alexander S.; Kritchenkov, Andreii S.; Khrustalev, Victor N.; Haukka, Matti

Journal or series: Zeitschrift für Kristallographie : Crystalline materials

ISSN: 2194-4946

eISSN: 2196-7105

Publication year: 2020

Volume: 23

Issue number: 10

Pages range: 477-480

Publisher: Walter de Gruyter GmbH

Publication country: Germany

Publication language: English

DOI: https://doi.org/10.1515/zkri-2020-0045

Open Access: Publication channel is not openly available


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.


Keywords: halogens; polymers; supramolecular chemistry

Free keywords: halogen-halogen interactions; non-covalent interactions; supramolecular polymers


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Ministry reporting: Yes

Preliminary JUFO rating: 1


Last updated on 2020-07-10 at 07:50