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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Decomposition Pathways of Peroxynitrous Acid: Gas-Phase and Solution Energetics
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Decomposition Pathways of Peroxynitrous Acid: Gas-Phase and Solution Energetics

机译：过氧亚硝酸的分解途径：气相和溶液能

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摘要

It was recently suggested that HOONO, which forms after protonation of the ONOO~- anion under biological conditions, decomposes into HNO and (~1Δ_g)O_2. Subsequent workers argued that the mechanism for HOONO decomposition proceeds via homolytic bond fission, producing the radical pair OH and NO_2, and another recent study argued that a cyclic form of the peroxynitrous acid results in the products H~+ + O_2(~1Δ_g) + NO~-. Calculations on the reaction pathway for the process showed that it required a high activation energy, and is thus implausible. High level ab initio molecular orbital theory including extrapolation to the complete basis set limit has been used to calculate the heats of formation of reactants and products for the homolytic bond fission pathways for decomposition of HOONO and the molecular pathway that yields HNO and ~1O_2 as well as the transition state for the latter process. These data are used to evaluate the probability of whether the decomposition of peroxynitrous acid can produce HNO and ~1O_2. Isomerization of HOONO to HONO_2 is also discussed.
机译：最近有人提出，在生物条件下ONOO-阴离子质子化后形成的HOONO分解成HNO和（〜1Δ_g）O_2。随后的工作人员认为，HOONO分解的机理是通过均裂键裂变进行的，产生自由基对OH和NO_2，另一项最新研究认为，过氧亚硝酸的环状形式导致产物H〜+ + O_2（〜1Δ_g）+不~~关于该过程的反应路径的计算表明，该过程需要高活化能，因此难以置信。高水平的从头算分子轨道理论（包括外推到完整的基集极限）已用于计算反应物和产物的生成热，用于HOONO分解的均相键裂变途径以及也产生HNO和〜1O_2的分子途径作为后面过程的过渡状态。这些数据用于评估过氧亚硝酸分解是否会产生HNO和〜1O_2的可能性。还讨论了HOONO异构化为HONO_2。

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