Crystal Structure, Vibrational Spectroscopy and ab Initio Density Functional Theory Calculations on the Ionic Liquid forming 1,1,3,3-Tetramethylguanidinium bis{(trifluoromethyl)sulfonyl}amide

被引：31

作者：

Berg, Rolf W. ^{[1
]}

Riisager, Anders ^{[1
,2
]}

Van Buu, Olivier N. ^{[1
,2
]}

Fehrmann, Rasmus ^{[1
,2
]}

Harris, Pernille ^{[1
]}

Tomaszowska, Alina A. ^{[3
]}

Seddon, Kenneth R. ^{[3
]}

机构：

[1] Tech Univ Denmark, Dept Chem, DK-2800 Lyngby, Denmark

[2] Tech Univ Denmark, Ctr Catalysis & Sustainable Chem, DK-2800 Lyngby, Denmark

[3] Queens Univ Belfast, QUILL Ctr, Belfast BT9 5AG, Antrim, North Ireland

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2009年 / 113卷 / 26期

基金：

英国工程与自然科学研究理事会;

关键词：

RAMAN-SPECTROSCOPY; CONFORMATIONAL EQUILIBRIUM; MODEL-CALCULATIONS; ANION; ISOMERISM; SALTS; TFSI;

D O I：

10.1021/jp902745j

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：

The salt 1,1,3,3-tetramethylguanidinium bis{(trifluoromethyl)sulfonyl}amide, [((CH3)(2)N)(2)C=NH2](+)[N(SO2-CF3)(2)](-) or [tmgH][NTf2], easily forms an ionic liquid with high SO2 absorbing capacity. The crystal structure of the salt was determined at 120(2) K by X-ray diffraction. The structure was found to be monoclinic, space group P2(1)/n with a = 11.349(2), b = 11.631(2), c = 11.887(2) angstrom, and beta = 90.44(3)degrees. Raman and IR spectra are presented and interpreted. The results are interpreted using ab initio quantum mechanics calculations that also predicted vibrational spectra. The relationship between the transoid (C-2 symmetry) structure of the [NTf2](-) ion and the conformationally sensitive bands is discussed.

引用

页码：8878 / 8886

页数：9

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