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

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. © 2020 Walter de Gruyter GmbH, Berlin/Boston 2020.

Авторы
Tskhovrebov A.G. 1, 2 , Novikov A.S.3 , Kritchenkov A.S. 2 , Khrustalev V.N. 2, 5 , Haukka M.4
Редакторы
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Издательство
Walter de Gruyter GmbH
Номер выпуска
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Язык
Английский
Страницы
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Статус
Опубликовано
Подразделение
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Номер
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Том
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Год
2020
Организации
  • 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, Saint Petersburg, 199034, Russian Federation
  • 4 Department of Chemistry, University of Jyväskylä, P.O. Box 35, Jyväskylä, FI-40014, Finland
  • 5 N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Prosp., Moscow, Russian Federation
Ключевые слова
halogen-halogen interactions; non-covalent interactions; supramolecular polymers
Дата создания
02.11.2020
Дата изменения
02.11.2020
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/65626/