The bond dissociation energies of SO3-X- (X = F, Cl, Br, and I)

被引：5
作者：
Hao, CT [1 ]
Gilbert, TM [1 ]
Sunderlin, LS [1 ]
机构：
[1] No Illinois Univ, Dept Chem & Biochem, De Kalb, IL 60115 USA
来源：
CANADIAN JOURNAL OF CHEMISTRY | 2005年 / 83卷 / 11期
关键词：
bond dissociation energies; computational chemistry; Lewis acids; superacids; halide affinities;
D O I：
10.1139/V05-216
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The gas-phase strengths of the SO3-X- bonds (X = Cl, Br, and I) have been determined to be 222 +/- 13, 179 +/- 11, and 161 +/- 9 kJ/mol, respectively, by measuring thresholds for collision-induced dissociation in a flowing afterglow-tandem mass spectrometer. An upper limit of D(SO3-F-) <= 488 +/- 19 kJ/mol was also determined. The periodic trends in the halide affinities of SO3 closely parallel those for SO2 and other Lewis acids. Bond strengths computed using the B3LYP, MP2, QCISD(T), and other models with several basis sets are generally lower than experiment.
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页码：2013 / 2019
页数：7
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