Polybromides of pyridinium and quinolinium-type cations: Cation-induced structural diversity and theoretical analysis of Br ••• Br interactions

被引：9

作者：

Gorokh, Igor D. ^{[1
,2
]}

Adonin, Sergey A. ^{[1
,2
]}

Novikov, Alexander S. ^{[3
]}

Sokolov, Maxim N. ^{[1
,4
]}

Samsonenko, Denis G. ^{[1
,2
]}

Fedin, Vladimir P. ^{[1
,2
]}

机构：

[1] RAS, Nikolaev Inst Inorgan Chem SB, 3 Lavrentiev Av, Novosibirsk 630090, Russia

[2] Novosibirsk State Univ, Pirogova St 2, Novosibirsk 630090, Russia

[3] St Petersburg State Univ, Inst Chem, Univ Skaya Nab 7-9, St Petersburg 199034, Russia

[4] Kazan Fed Univ, Alexander Butlerov Inst Chem, Lobachevskogo St 1-29, Kazan 420008, Russia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2019年 / 1179卷

基金：

俄罗斯科学基金会;

关键词：

Polybromides; QTAIM; Halogen bonding; X-ray diffractometry; Supramolecular contacts; IODINE HALOGEN BOND; HETEROCYCLIC CATIONS; IONIC-LIQUID; BROMINE; HYDROGEN; ENERGIES; CRYSTALS; AMMONIUM; CLUSTERS; COMPLEX;

D O I：

10.1016/j.molstruc.2018.11.070

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：

Four novel polybromide salts containing pyridinium-type and quinolinium-type cations - {(2-Br-5-MePy)(2)H}Br-3 (1), (1,3,5-MePy){(Br-3) (Br-2)} (2), (1-Et-2,6-MePy){(Br-3) (Br-2)(0.5)} (3) and (N-Melsoquin) {(Br-3)(Br-2)(0.5)} (4) were isolated from HBr/Br-2 solutions. Hirshfeld surface analysis for the organic parts of X-ray structures of 1-4 and a set of related compounds reported earlier reveals that in all cases crystal packing is determined primarily by intermolecular contacts Br-H, H-H, C-H, Br-Br, and Br-C. DFT calculations allowed estimation of Br center dot center dot center dot Br halogen bonding energies (0.9-7.5 kcal/mol). (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：725 / 731

页数：7

共 2 条

[1] Bromobismuthates: Cation-induced structural diversity and Hirshfeld surface analysis of cation-anion contacts
Adonin, Sergey A.
Gorokh, Igor D.
Novikov, Alexander S.
Samsonenko, Denis G.
Korolkov, Ilya V.
Sokolov, Maxim N.
Fedin, Vladimir P.
POLYHEDRON, 2018, 139 : 282 - 288
[2] New structural type in polybromide-bromometalate hybrids: (Me3NH)3{[Bi2Br9](Br2)} - Crystal structure and theoretical studies of non-covalent Br •Br interactions
Gorokh, Igor D.
Adonin, Sergey A.
Abramov, Pavel A.
Novikov, Alexander S.
Sokolov, Maxim N.
Fedin, Vladimir P.
INORGANIC CHEMISTRY COMMUNICATIONS, 2018, 98 : 169 - 173

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