Structural Determination of Ionic Liquids with Theoretical Methods: C8mimBr and C8mimCl. Strength and Weakness of Current Force Fields

被引：29

作者：

Bodo, E. ^{[1
,2
]}

Gontrani, L. ^{[1
]}

Triolo, A. ^{[3
]}

Caminiti, R. ^{[1
,2
]}

机构：

[1] Univ Roma La Sapienza, Dept Chem, Rome, Italy

[2] Univ Roma La Sapienza, CNISM, Rome, Italy

[3] CNR Ist Struttura Mat, Area Ric Roma 2, Rome, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2010年 / 1卷 / 07期

关键词：

ACTIVE PHARMACEUTICAL INGREDIENTS; ATOMISTIC SIMULATION; AMBIENT-TEMPERATURE; DYNAMICS; WATER; IMIDAZOLIUM; SCATTERING; INTENSITY; EVOLUTION; SOLVENTS;

D O I：

10.1021/jz100146r

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：

In this work we report the first X-ray scattering study of imidazolium-based ionic liquids containing the bromide anion. The system studied was 1-octyl-3-methyl-imidazolium bromide ([C(8)mim]Br). The study was extended to the analogous salt, containing chloride as anion ([C(8)mim]Cl) which has been used for comparison. The measured diffraction patterns are compared with the theoretical spectra calculated from model geometries obtained with classical molecular dynamics simulations. The behavior and the performance of the available force fields in the description of bromide ion are discussed.

引用

页码：1095 / 1100

页数：6

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