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

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Attractive halogen···halogen interactions in crystal structure of trans-dibromogold(III) complex. / Tskhovrebov, Alexander G.; Novikov, Alexander S.; Kritchenkov, Andreii S.; Khrustalev, Victor N.; Haukka, Matti.

в: Zeitschrift fur Kristallographie - Crystalline Materials, Том 235, № 10, 01.10.2020, стр. 477-480.

Результаты исследований: Научные публикации в периодических изданиях › письмо/краткое сообщение › Рецензирование

BibTeX

@article{06fd6a1393e4410780c2e17851c26396,

title = "Attractive halogen···halogen interactions in crystal structure of trans-dibromogold(III) complex",

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 = "halogen-halogen interactions, non-covalent interactions, supramolecular polymers",

author = "Tskhovrebov, {Alexander G.} and Novikov, {Alexander S.} and Kritchenkov, {Andreii S.} and Khrustalev, {Victor N.} and Matti Haukka",

note = "Publisher Copyright: {\textcopyright} 2020 Walter de Gruyter GmbH.",

year = "2020",

month = oct,

day = "1",

doi = "10.1515/zkri-2020-0045",

language = "English",

volume = "235",

pages = "477--480",

journal = "Zeitschrift fur Kristallographie - Crystalline Materials",

issn = "2194-4946",

publisher = "De Gruyter",

number = "10",

}

RIS

TY - JOUR

T1 - Attractive halogen···halogen interactions in crystal structure of trans-dibromogold(III) complex

AU - Tskhovrebov, Alexander G.

AU - Novikov, Alexander S.

AU - Kritchenkov, Andreii S.

AU - Khrustalev, Victor N.

AU - Haukka, Matti

PY - 2020/10/1

Y1 - 2020/10/1

N2 - 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.

AB - 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.

KW - halogen-halogen interactions

KW - non-covalent interactions

KW - supramolecular polymers

UR - http://www.scopus.com/inward/record.url?scp=85089064426&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/7c75e4f7-5423-3de6-8dea-df9ab5cf0c15/

U2 - 10.1515/zkri-2020-0045

DO - 10.1515/zkri-2020-0045

M3 - Letter

AN - SCOPUS:85089064426

VL - 235

SP - 477

EP - 480

JO - Zeitschrift fur Kristallographie - Crystalline Materials

JF - Zeitschrift fur Kristallographie - Crystalline Materials

SN - 2194-4946

IS - 10

ER -

ID: 62025647