Hydration Energies of Aromatic Ions in the Gas Phase

被引：7
|
作者：
Haupert, Laura J. [1 ]
Wenthold, Paul G. [1 ]
机构：
[1] Purdue Univ, Dept Chem, W Lafayette, IN 47904 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2013年 / 117卷 / 06期
基金：
美国国家科学基金会;
关键词：
SOLVATION; PROTONATION; WATER; THERMODYNAMICS; CLUSTERS; BONDS; SITE; ELECTROSTRICTION; SPECTROSCOPY; DEPENDENCE;
D O I：
10.1021/jp305119y
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 hydration energies of aromatic ions, measured by using energy-resolved collision-induced dissociation measurements, are reported. The hydration energies of protonated acetophenone, aniline, anisole, benzene, benzonitrile, phenol, and toluene are 0.67 +/- 0.04, 0.62 +/- 0.04, 0.86 +/- 0.04, 0.46 +/- 0.06, 0.84 +/- 0.04, 0.75 +/- 0.07, and 0.42 +/- 0.04 eV, respectively. The measured values are in good agreement with those predicted by using coupled cluster theory, provided the proper geometries of the ions and sufficient basis set were used.
引用
收藏
页码：1164 / 1170
页数：7
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