Synthesis, structures, DFT calculations, and Hirshfeld surface analysis of sulfonium derivatives of the closo-decaborate anion [B10X9-cyclo-S(CH2)4]- and [B10X9-cyclo-S(CH2CH2)2O]- (X = H, Cl, Br)

被引：13

作者：

Kubasov, Alexey S. ^{[1
]}

Golubev, Alexey, V ^{[1
]}

Bykov, Alexandr Yu ^{[1
]}

Matveev, Evgeniy Yu ^{[1
,2
]}

Zhizhin, Konstantin Yu ^{[1
,2
]}

Kuznetsov, Nikolay T. ^{[1
]}

机构：

[1] Russian Acad Sci, Kurnakov Inst Gen & Inorgan Chem, Leninskii Pr 31, Moscow 119991, Russia

[2] MIREA Russian Technol Univ, Pr Vernadskogo 86, Moscow 119571, Russia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1241卷

关键词：

Closo-borate anions; Halogenation; Sulfonium derivatives; X-ray diffraction; DFT calculations; Hirshfeld surface analysis; PI-INTERACTIONS; IONIC LIQUIDS; CRYSTAL-STRUCTURES; ELECTRON-DENSITY; S-ALKYL; REACTIVITY; CHEMISTRY; BONDS;

D O I：

10.1016/j.molstruc.2021.130591

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This work is devoted to the synthesis and modification of sulfur-containing derivatives of the closo-decaborate anion with cyclic substituents [2-B10H9-cyclo-S(CH2)(4)](-) (1) and [2-B10H9-cyclo-S(CH2CH2)(2)O](-) (2). Their perhalogenated analogs [2-B10Cl9-cyclo-S(CH2)(4)](-) (3), [2-B10Cl9-cyclo-S(CH2CH2)(2)O](-) (4), [2-B10Br9-cyclo-S(CH2)(4)](-) (5), and [2-B10Br9-cyclo-S(CH2CH2)(2)O](-) (6) were synthesized. The obtained compounds were investigated by B-11, H-1, and C-13 NMR spectroscopy and single crystal X-ray diffraction. The analysis of Hirshfeld surfaces and quantum-chemical calculations by the DFT method made it possible to establish the contribution of various intermolecular contacts to the crystal packing of compounds 1-6 and to study the effect of substitution of hydrogen atoms in the boron cage on the strength of the B-S bond. (C) 2021 Elsevier B.V. All rights reserved.

引用

页数：15

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