Attractive halogen···halogen interactions in crystal structure of trans-dibromogold(III) complex-Reference-Cited by-同舟云学术

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

Published:2020-07-24 Issue:10 Volume:235 Page:477-480
ISSN:2196-7105
Container-title:Zeitschrift für Kristallographie - Crystalline Materials
language:en
Short-container-title:

Author:

Tskhovrebov Alexander G.¹²,Novikov Alexander S.³,Kritchenkov Andreii S.²,Khrustalev Victor N.²⁴,Haukka Matti⁵

Affiliation:

1. N.N. Semenov Federal Research Center for Chemical Physics , Russian Academy of Sciences , Ul. Kosygina 4 , Moscow , Russian Federation

2. Peoples’ Friendship University of Russia , 6 Miklukho-Maklaya Street , Moscow , 117198, Russian Federation

3. Saint Petersburg State University , Universitetskaya Nab. 7/9 , 199034, Saint Petersburg , Russian Federation

4. N. D. Zelinsky Institute of Organic Chemistry , Russian Academy of Sciences , 47 Leninsky Prosp. , Moscow , Russian Federation

5. Department of Chemistry , University of Jyväskylä , P.O. Box 35 , FI-40014, Jyväskylä , Finland

Abstract

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.

Funder

Ministry of Science and Higher Education of the Russian Federation

RSF

Publisher

Walter de Gruyter GmbH

Subject

Inorganic Chemistry,Condensed Matter Physics,General Materials Science

Link

https://www.degruyter.com/document/doi/10.1515/zkri-2020-0045/pdf

Reference30 articles.

1. Adonin, S. A., Gorokh, I. D., Samsonenko, D. G., Novikov, A. S., Korolkov, I. V., Plyusnin, P. E., Sokolov, M. N., Fedin, V. P. Binuclear and polymeric bromobismuthate complexes: crystal structures and thermal stability. Polyhedron 2019, 159, 318–322. https://doi.org/10.1016/j.poly.2018.12.017.

2. Adonin, S. A., Bondarenko, M. A., Abramov, P. A., Novikov, A. S., Plyusnin, P. E., Sokolov, M. N., Fedin, V. P. Bromo- and polybromoantimonates(V): structural and theoretical studies of hybrid halogen-rich halometalate frameworks. Chemistry 2018, 24, 10165–10170. https://doi.org/10.1002/chem.201801338.