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

被引：18

作者：

Tskhovrebov, Alexander G. ^{[1
,2
]}

Novikov, Alexander S. ^{[3
]}

Kritchenkov, Andreii S. ^{[2
]}

Khrustalev, Victor N. ^{[2
,4
]}

Haukka, Matti ^{[5
]}

机构：

[1] Russian Acad Sci, NN Semenov Fed Res Ctr Chem Phys, Ul Kosygina 4, Moscow, Russia

[2] Peoples Friendship Univ Russia, 6 Miklukho Maklaya St, Moscow 117198, Russia

[3] St Petersburg State Univ, Univ Skaya Nab 7-9, St Petersburg, Russia

[4] Russian Acad Sci, ND Zelinsky Inst Organ Chem, 47 Leninsky Prosp, Moscow, Russia

[5] Univ Jyvaskyla, Dept Chem, POB 35, FI-40014 Jyvaskyla, Finland

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS | 2020年 / 235卷 / 10期

基金：

俄罗斯科学基金会;

关键词：

halogen-halogen interactions; non-covalent interactions; supramolecular polymers;

D O I：

10.1515/zkri-2020-0045

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

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, H-1 and C-13 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 omega B97XD/DZP-DKH level of theory reveal that strength of attractive intermolecular non-covalent interactions Br center dot center dot center dot Br in the crystal is 1.2-1.6 kcal/mol.

引用

页码：477 / 480

页数：4

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