Pyrrolidinium-based ionic liquids. 1-butyl-1-methyl pyrrolidinium dicyanoamide: Thermochemical measurement, mass spectrometry, and ab initio calculations

被引：65

作者：

Emel'yanenko, Vladimir N. ^{[1
]}

Verevkin, Sergey P. ^{[1
]}

Heintz, Andreas ^{[1
]}

Corfield, Jo-Anne ^{[2
]}

Deyko, Alexey ^{[2
]}

Lovelock, Kevin R. J. ^{[2
]}

Licence, Peter ^{[2
]}

Jones, Robert G. ^{[2
]}

机构：

[1] Univ Rostock, Dept Phys Chem, D-18051 Rostock, Germany

[2] Univ Nottingham, Dept Phys Chem, Sch Chem, Nottingham NG7 2RD, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2008年 / 112卷 / 37期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1021/jp803238t

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 standard molar enthalpy of formation of the ionic liquid 1-butyl-1-methylpyrrolidinium dicyanamide has been determined at 298 K by means of combustion calorimetry, while the enthalpy of vaporization and the mass spectrum of the vapor (ion pairs) have been determined by temperature-programmed desorption and line of sight mass spectrometry. Ab initio calculations for 1-butyl-1-methylpyrrolidinium dicyanamide have been performed using the G3MP2 and CBS-QB3 theory, and the results from homodesmic reactions are in excellent agreement with the experiments.

引用

页码：11734 / 11742

页数：9

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