Energy-Resolved Collision-Induced Dissociation of Peroxyformate Anion: Enthalpies of Formation of Peroxyformic Acid and Peroxyformyl Radical

被引：3

作者：

Nickel, Alex A. ^{[1
]}

Lanorio, Jerry G. ^{[1
]}

Ervin, Kent M. ^{[1
]}

机构：

[1] Univ Nevada, Dept Chem, Reno, NV 89557 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2013年 / 117卷 / 06期

关键词：

AB-INITIO; ION; THERMOCHEMISTRY; OXIDATION; STATES; S(N)2;

D O I：

10.1021/jp302089q

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：

We measure the oxygen-oxygen bond dissociation energy of the peroxyformate anion (HCO3-) using energy-resolved collision-induced dissociation with a guided ion beam tandem mass spectrometer. The analysis of the dissociation process from HCO3- ((1)A') to HCO2- ((1)A(2)) + O(P-3) requires consideration of the singlet-triplet crossing along the reaction path and of the competing OH- and O2H- product channels. The measured oxygen-oxygen bond dissociation energy is D-0(HCO2--O) = 1.30 +/- 0.13 eV (126 +/- 12 kJ/mol). This threshold energy measurement is used in thermochemical cycles to derive the enthalpies of formation for peroxyformic acid, Delta H-f(0)(HCO3H) = -287 +/- 19 kJ/mol, and peroxyformyl radical, Delta H-f(0)(HCO3 center dot) = -98 +/- 12 kJ/mol. These values are in good agreement with computational energies.

引用

页码：1021 / 1029

页数：9

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