Structure of 1-ethyl-3-methylimidazolium chloroaluminates:: Neutron diffraction measurements and ab initio calculations

被引：70

作者：

Takahashi, S ^{[1
]}

Suzuya, K ^{[1
]}

Kohara, S ^{[1
]}

Koura, N ^{[1
]}

Curtiss, LA ^{[1
]}

Saboungi, ML ^{[1
]}

机构：

[1] Argonne Natl Lab, Argonne, IL 60439 USA

来源：

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS | 1999年 / 209卷

关键词：

room temperature molten salt; chloroaluminates structure; neutron diffraction; ab initio calculations;

D O I：

10.1524/zpch.1999.209.Part_2.209

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 structures of AlCl3-1-ethyl-3-methyl-imidazolium chloride melts in the concentration range of 46-67 mol% AlCl3 were measured by neutron diffraction techniques. Ab initio molecular orbital calculations (6-31G* basis set) were carried out on the isolated ions which are known to form in these melts (AlCl4-, Al2Cl7-, and EMI+) and some of their complexes (AlCl4-... EMI+ and Al2Cl7-... EMI+). The structures and binding energies of AlCl4-... EMI+ and Al2Cl7-... EMI+ are presented. The diffraction patterns derived from the complexes and the isolated ions are compared with the measurements.

引用

页码：209 / 221

页数：13

共 19 条

[1] ELECTROCHEMISTRY OF TANTALUM(V) CHLORIDE IN THE BASIC ALUMINUM CHLORIDE-1-METHYL-3-ETHYLIMIDAZOLIUM CHLORIDE ROOM-TEMPERATURE MOLTEN-SALT [J].