X-Ray absorption spectroscopy investigation of 1-alkyl-3-methylimidazolium bromide salts

被引:32
作者
D'Angelo, Paola [1 ]
Zitolo, Andrea [1 ]
Migliorati, Valentina [1 ]
Bodo, Enrico [1 ]
Aquilanti, Giuliana [2 ]
Hazemann, Jean Louis [3 ,4 ]
Testemale, Denis [3 ,4 ]
Mancini, Giordano [5 ]
Caminiti, Ruggero [1 ]
机构
[1] Univ Roma La Sapienza, Dipartimento Chim, I-00185 Rome, Italy
[2] Sincrotrone Trieste SCpAss 14, I-34149 Trieste, Italy
[3] Inst Neel, Dept MCMF, F-38042 Grenoble, France
[4] ESRF, FAME Beamline, F-38043 Grenoble, France
[5] Inter Univ Consortium Supercomp Res, CASPUR, I-00185 Rome, Italy
关键词
molecular configurations; negative ions; organic compounds; X-ray absorption spectra; TEMPERATURE IONIC LIQUIDS; MOLECULAR-DYNAMICS SIMULATIONS; BODY DISTRIBUTION-FUNCTIONS; ALKYL CHAIN-LENGTH; FINE-STRUCTURE; AQUA ION; CONDENSED MATTER; AQUEOUS-SOLUTION; HYDRATION; CATION;
D O I
10.1063/1.3625920
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
X-ray absorption spectroscopy (XAS) has been used to unveil the bromide ion local coordination structure in 1-alkyl-3-methylimidazolium bromide [C(n)mim]Br ionic liquids (ILs) with different alkyl chains. The XAS spectrum of 1-ethyl-3-methylimidazolium bromide has been found to be different from those of the other members of the series, from the butyl to the decyl derivatives, that have all identical XAS spectra. This result indicates that starting from 1-buthyl-3-methylimidazolium bromide the local molecular arrangement around the bromide anion is the same independently from the length of the alkyl chain, and that the imidazolium head groups in the liquid ILs with long alkyl chains assume locally the same orientation as in the [C(4)mim]Br crystal. With this study we show that the XAS technique is an effective direct tool for unveiling the local structural arrangements around selected atoms in ILs. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3625920]
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页数:7
相关论文
共 40 条
[1]   Ion-ion and ion-water interactions in an aqueous solution of erbium bromide (ErBr3). A differential anomalous x-ray scattering study [J].
Beudert, R ;
Bertagnolli, H ;
Zeller, M .
JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (21) :8841-8848
[2]   Comprehensive structural modelling of aqueous solutions using neutron diffraction and X-ray absorption spectroscopy [J].
Bowron, D. T. .
14TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS14), PROCEEDINGS, 2009, 190
[3]   XAFS Debye-Waller factors in aqueous Cr+3 from molecular dynamics [J].
Campbell, L ;
Rehr, JJ ;
Schenter, GK ;
McCarthy, MI ;
Dixon, D .
JOURNAL OF SYNCHROTRON RADIATION, 1999, 6 :310-312
[4]   Evidence for sevenfold coordination in the first solvation shell of Hg(II) aqua ion [J].
Chillemi, Giovanni ;
Mancini, Giordano ;
Sanna, Nico ;
Barone, Vincenzo ;
Della Longa, Stefano ;
Benfatto, Maurizio ;
Pavel, Nicolae V. ;
D'Angelo, Paola .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (17) :5430-5436
[5]   A Coupled Molecular Dynamics and XANES Data Analysis Investigation of Aqueous Cadmium(II) [J].
D'Angelo, Paola ;
Migliorati, Valentina ;
Mancini, Giordano ;
Chillemi, Giovanni .
JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (46) :11833-11841
[6]   Hydration Properties of the Bromide Aqua Ion: the Interplay of First Principle and Classical Molecular Dynamics, and X-ray Absorption Spectroscopy [J].
D'Angelo, Paola ;
Migliorati, Valentina ;
Guidoni, Leonardo .
INORGANIC CHEMISTRY, 2010, 49 (09) :4224-4231
[7]   An extended x-ray absorption fine structure study by employing molecular dynamics simulations: Bromide ion in methanolic solution [J].
DAngelo, P ;
DiNola, A ;
Mangoni, M ;
Pavel, NV .
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (05) :1779-1790
[8]   AN EXTENDED X-RAY-ABSORPTION FINE-STRUCTURE STUDY OF AQUEOUS-SOLUTIONS BY EMPLOYING MOLECULAR-DYNAMICS SIMULATIONS [J].
DANGELO, P ;
DINOLA, A ;
FILIPPONI, A ;
PAVEL, NV ;
ROCCATANO, D .
JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (02) :985-994
[9]  
Elaiwi A., 1995, J CHEM SOC DA, V1, P3467
[10]   Effects of Methylation at the 2 Position of the Cation Ring on Phase Behaviors and Conformational Structures of Imidazolium-Based Ionic Liquids [J].
Endo, Takatsugu ;
Kato, Tatsuya ;
Nishikawa, Keiko .
JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (28) :9201-9208