Water trapped in dibenzo-18-crown-6: Theoretical and spectroscopic (IR, Raman) studies

被引：20

作者：

Dulak, Marcin

Bergougnant, Remi

Fromm, Katharina M.

Hagemann, Hans R.

Robin, Adeline Y.

Wesolowski, Tomasz A.

机构：

[1] Univ Geneva, Dept Phys Chem, CH-1211 Geneva 4, Switzerland

[2] Univ Basel, Dept Chem, CH-4056 Basel, Switzerland

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2006年 / 64卷 / 02期

关键词：

crown ethers; one-dimensional polymer structures; proton conductors; spectrum assignment;

D O I：

10.1016/j.saa.2005.07.060

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Experimental (IR and Raman) and theoretical (Kohn-Sham calculations) methods are used in a combined analysis aimed at refining the available structural data concerning the molecular guests in channels formed by stacked dibenzo-18-crown-6 (DB18C6) crown ether. The calculations are performed for a simplified model comprising isolated DB18C6 unit and its complexes with either H2O or H3O+ guests, which are the simplest model ingredients of a one-dimensional diluted acid chain, to get structural and energetic data concerning the formation of the complex and to assign the characteristic spectroscopic bands. The oxygen centers in the previously reported crystallographic structure are assigned to either H2O or protonated species. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：532 / 548

页数：17

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[11]

Revision C.02

[12] Structural evolution from the solid state to the molecule for BaI2:: Synthesis and crystal structures of [BaI2(μ2-OH2)2]3/∞, [BaI2(μ2-OH2)(OC3H6)]2/∞, [BaI2(thf)3]1/∞, and [BaI2(thf)5]•THF [J].