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• W2029121944 abstract "The dissociations of energy-selected di-t-butyl peroxide and di-t-butyl diazene ions have been studied by threshold photoelectron−photoion coincidence (TPEPICO) spectroscopy. Di-t-butyl peroxide ions dissociate via two parallel channels: (1) methyl loss at a 0 K onset (E0) of 9.58 ± 0.04 eV followed by a sequential dissociation of the daughter ion to produce C4H9O+ and acetone; and (2) the dominant dissociation channel, producing t-butyl ion and t-butyl peroxy radical at an E0 of 9.758 ± 0.020 eV. Di-t-butyl diazene ions dissociate through three parallel channels: (1) a rearrangement to form isobutene ion; (2) C−N bond cleavage with the charge staying on the t-butyl diazyl species (E0 = 8.069 ± 0.050 eV); and (3) C−N bond cleavage with the charge instead on the t-butyl (E0 = 8.122 ± 0.050 eV); the coproduct for this latter channel is a weakly, or possibly unbound, N2···t-butyl structure. Both the peroxide and diazene ion dissociations produce metastable daughters, and the dissociation rates are modeled with two rate theories: the Rice−Ramsperger−Kassel−Marcus (RRKM) theory and a simplified version of the statistical adiabatic channel model (SSACM). Due to a large kinetic shift, RRKM incorrectly models the peroxide ion rate curve. Using SSACM, the heat of formation of t-butyl peroxy radical is determined to be ΔH0K° = − 81.1 ± 3.9 kJ mol−1, and, using B3LYP/6-311++G(d,p) thermal energy, ΔH298K° = − 109.7 ± 3.9 kJ mol−1. Due to a competitive shift of the higher energy channel onsets, RRKM also incorrectly models the diazene rate curves. The 298 K heat of formation of the t-butyl diazyl ion, which is bound by 14 kJ mol−1, is determined to be 701.2 ± 5.9 kJ mol−1." @default.
• W2029121944 created "2016-06-24" @default.
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• W2029121944 date "2009-11-11" @default.
• W2029121944 modified "2023-10-07" @default.
• W2029121944 title "Heats of Formation of <i>t</i>-Butyl Peroxy Radical and <i>t</i>-Butyl Diazyl Ion: RRKM vs SSACM Rate Theories in Systems with Kinetic and Competitive Shifts" @default.
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• W2029121944 doi "https://doi.org/10.1021/jp907767c" @default.
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