Research output: Contribution to journal › Letter › peer-review
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.
In: Zeitschrift fur Kristallographie - Crystalline Materials, Vol. 235, No. 10, 01.10.2020, p. 477-480.Research output: Contribution to journal › Letter › peer-review
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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
N1 - Publisher Copyright: © 2020 Walter de Gruyter GmbH.
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