Halogen Contacts-Induced Unusual Coloring in BiIII Bromide Complex: Anion-to-Cation Charge Transfer via BrBr Interactions

被引：77

作者：

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

Gorokh, Igor D. ^{[2
]}

Novikov, Alexander S. ^{[3
]}

Abramov, Pavel A. ^{[1
,2
]}

Sokolov, Maxim N. ^{[1
,2
]}

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

机构：

[1] Nikolaev Inst Inorgan Chem SB RAS, Lavrentieva St 3, 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

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2017年 / 23卷 / 62期

基金：

俄罗斯科学基金会; 俄罗斯基础研究基金会;

关键词：

charge transfer; DFT calculations; halogen bonding; halometalates; QTAIM; HALIDE PEROVSKITES; CRYSTAL-STRUCTURES; VIOLOGEN; HYBRID; RECOGNITION; PHOTOCHROMISM; TEMPERATURE; DONOR;

D O I：

10.1002/chem.201703747

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A yellow bromobismuthate {(2-BrPy)(2)H}[BiBr4] (1, 2-BrPy=2-bromopyridinium) transforms into the unusually deeply colored cherry-red (2-BrPyH)(2)[BiBr5] (2). A combination of structural studies and theoretical calculations confirms that the appearance of short non-covalent BrBr interactions (approximate to 3.3 angstrom) in 2 is responsible for the anion-to-cation charge transfer (LP(Br-ligand)sigma*(Br-C)), yielding dramatic changes in optical behavior. This effect opens the way towards novel halogen bonding-templated halometalate-based hybrid materials with enhanced optical properties.

引用

页码：15612 / 15616

页数：5

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