Potential energy landscape of bis(fluorosulfonyl)amide

被引：91

作者：

Lopes, Jose N. Canongia ^{[1
,2
]}

Shimizu, Karina ^{[1
,2
]}

Padua, Agilio A. H. ^{[4
]}

Umebayashi, Yasuhiro ^{[3
]}

Fukuda, Shuhei ^{[3
]}

Fujii, Kenta ^{[5
]}

Ishiguro, Shin-ichi ^{[3
]}

机构：

[1] Inst Super Tecn, Ctr Quim Estrutural, P-1049001 Lisbon, Portugal

[2] Univ Nova Lisboa, Inst Tecnol Quim & Biol, P-2780901 Oeiras, Portugal

[3] Kyushu Univ, Fac Sci, Dept Chem, Higashi Ku, Fukuoka 8128581, Japan

[4] Univ Blaise Pascal Clermont Ferrand, CNRS, Clermont Ferrand, France

[5] Saga Univ, Fac Sci & Engn, Dept Chem & Appl Chem, Saga 8408502, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2008年 / 112卷 / 31期

关键词：

D O I：

10.1021/jp803309c

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 conformational landscape of the bis(fluorosulfonyl)amide, [FSI](-), anion was analyzed using data obtained from Raman spectroscopy, molecular dynamics (MD), and ab initio studies. The plotting of three-dimensional potential energy surfaces and the corresponding MD simulation conformer-population histograms show the existence of two stable isomers, C-2 (trans) and C-1 (cis) conformers, and confirm the nature of the anion as a flexible molecule capable of interconversion between conformers in the liquid state. In ionic liquids, the two [FSI](-) conformers coexist in equilibrium, a result confirmed by the Raman data. The implications of the conformational behavior of the ion [FSI](-) are discussed in terms of the solvation properties of the corresponding ionic liquids.

引用

页码：9449 / 9455

页数：7

共 21 条

[1] The Cambridge Structural Database: a quarter of a million crystal structures and rising [J].

Allen, FH .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (3 PART 1) :380-388

[2] Hydrophobic, highly conductive ambient-temperature molten salts [J].

Bonhote, P ;

Dias, AP ;

Papageorgiou, N ;

Kalyanasundaram, K ;

Gratzel, M .

INORGANIC CHEMISTRY, 1996, 35 (05) :1168-1178

[3] Molecular force field for ionic liquids III:: Imidazolium, pyridinium, and phosphonium cations;: Chloride, bromide, and dicyanamide anions [J].

Canongia Lopes, Jose N. ;

Padua, Agilio A. H. .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (39) :19586-19592

[4] A 2ND GENERATION FORCE-FIELD FOR THE SIMULATION OF PROTEINS, NUCLEIC-ACIDS, AND ORGANIC-MOLECULES [J].

CORNELL, WD ;

CIEPLAK, P ;

BAYLY, CI ;

GOULD, IR ;

MERZ, KM ;

FERGUSON, DM ;

SPELLMEYER, DC ;

FOX, T ;

CALDWELL, JW ;

KOLLMAN, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (19) :5179-5197

[5] Structural characterization of novel ionic materials incorporating the bis(trifluoromethanesulfonyl)amide anion [J].

Forsyth, CM ;

MacFarlane, DR ;

Golding, JJ ;

Huang, J ;

Sun, J ;

Forsyth, M .

CHEMISTRY OF MATERIALS, 2002, 14 (05) :2103-2108

[6]

Frisch M.J., 2004, Gaussian 03

[7]

Revision C.02

[8] Conformational equilibrium of bis(trifluoromethanesulfonyl) imide anion of a room-temperature ionic liquid: Raman spectroscopic study and DFT calculations [J].

Fujii, K ;

Fujimori, T ;

Takamuku, T ;

Kanzaki, R ;

Umebayashi, Y ;

Ishiguro, SI .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (16) :8179-8183

[9] Anion conformation of low-viscosity room-temperature ionic liquid 1-ethyl-3-methylimidazolium bis(fluorosulfonyl) imide [J].

Fujii, Kenta ;

Seki, Shiro ;

Fukuda, Shuhei ;

Kanzaki, Ryo ;

Takamuku, Toshiyuki ;

Ulmebayashi, Yasuhiro ;

Ishiguro, Shin-ichi .

JOURNAL OF PHYSICAL CHEMISTRY B, 2007, 111 (44) :12829-12833

[10] MAXIMALLY DIAGONAL FORCE-CONSTANTS IN DEPENDENT ANGLE-BENDING COORDINATES .2. IMPLICATIONS FOR THE DESIGN OF EMPIRICAL FORCE-FIELDS [J].

HALGREN, TA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (12) :4710-4723

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