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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Reaction of the OH Radical with Furfural. Spectral and Kinetic Investigation by Pulse Radiolysis and by ab Initio and Semiempirical Methods.
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Reaction of the OH Radical with Furfural. Spectral and Kinetic Investigation by Pulse Radiolysis and by ab Initio and Semiempirical Methods.

机译：OH自由基与糠醛的反应。通过脉冲辐射分解以及从头算和半经验方法进行的光谱和动力学研究。

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摘要

The reaction between the OH radical and furfural and the first stages of the subsequent processes have been investigated in detail. The model proposed for the overall kinetics has been verified by means of linear and nonlinear fittings up to the millisecond range. The identification of the intermediates has been based on ab nonlinear fittings up to the millisecond range. The identification of the intermediates has been based on ab initio optimized production enthalpies, as well as on the comparison of semiempirically predicted electronic transitions with the spectra observed after pulse radiolysis. The radical attack produces a radical adduct to the ring in position 5, k = (4.7 +- 0.8) * 10~9 M~(-1) s~(-1), which in sequence undergoes first a #bate#-cleavage, k = (4.7 +- 2.4) * 10~5 s~(-1), and then a 1-6 hydrogen transfer, k = (3.4 +- 1.3) * 10~4 S~(-1). The final decay to a very low absorbing molecule occurs through a second-order reaction, k = (3.0 +- 0.5) * 10~8 M~(-1) s~(-1).
机译：已详细研究了OH自由基与糠醛之间的反应以及后续工艺的第一阶段。拟议的整体动力学模型已通过线性和非线性拟合（直至毫秒范围）进行了验证。中间体的鉴定基于高达毫秒范围的ab非线性拟合。中间体的识别基于从头开始优化的生产焓，以及基于半经验预测的电子跃迁与脉冲辐照后观察到的光谱的比较。自由基攻击在位置5的环上产生自由基加合物，k =（4.7 +-0.8）* 10〜9 M〜（-1）s〜（-1），先后进行＃bate＃裂解，k ＝（4.7±2.4）×10〜5s〜（-1），然后氢转移1〜6，k ＝（3.4±1.3）×10〜4S〜（-1）。最终衰减到极低吸收分子的过程是通过二阶反应进行的，k =（3.0 +-0.5）* 10〜8 M〜（-1）s〜（-1）。

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