Experimental and Ab Initio Dynamical Investigations of the Kinetics and Intramolecular Energy Transfer Mechanisms for the OH+1,3-Butadiene Reaction between 263 and 423 K at Low Pressure

Deepali Vimal; Alexander B.Pacheco; Srinivasan S.Iyengar

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Experimental and Ab Initio Dynamical Investigations of the Kinetics and Intramolecular Energy Transfer Mechanisms for the OH+1,3-Butadiene Reaction between 263 and 423 K at Low Pressure

机译：263和423 K低压下OH + 1,3-丁二烯反应的动力学和分子内能量转移机理的实验和从头开始的动力学研究

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The rate constants for the reaction of the OH radical with 1,3-butadiene and its deuterated isotopomer has been measured at 1-6 Torr total pressure over the temperature range of 263-423 K using the discharge flow system coupled with resonance fluorescence/laser-induced fluorescence detection of OH.The measured rate constants for the OH+1,3-butadiene and OH+l,3-butadiene-d6 reactions at room temperature were found to be(6.98±0.28)X10~(-11)and(6.94±0.38)X10~(-11)cm3 molecule~(-1)s~(-1),respectively,in good agreement with previous measurements at higher pressures.An Arrhenius expression for this reaction was determined to be k_1~(II)(T)=(7.23±1.2)X10~(-11)[(664±49)/T]cm3 molecule~(-1)s~(-1)at 263-423 K.The reaction was found to be independent of pressure between 1 and 6 Torr and over the temperature range of 262-423 K,in contrast to previous results for the OH+isoprene reaction under similar conditions.To help interpret these results,ab initio molecular dynamics results are presented where the intramolecular energy redistribution is analyzed for the product adducts formed in the OH+isoprene and OH+butadiene reactions.

机译：OH自由基与1,3-丁二烯及其氘代异位异构体反应的速率常数已在263-423 K的温度范围内，总流量为1-6 Torr的条件下使用放电流系统结合共振荧光/激光进行了测量诱导的OH荧光检测。在室温下测得的OH + 1,3-丁二烯和OH + 1,3-丁二烯-d6反应的速率常数为（6.98±0.28）X10〜（-11）和（6.94±0.38）X10〜（-11）cm3分子〜（-1）s〜（-1）分别与以前在较高压力下的测量值吻合良好。确定该反应的Arrhenius表达式为k_1〜（ II）（T）=（7.23±1.2）X10〜（-11）[（664±49）/ T] cm3分子〜（-1）s〜（-1），在263-423 K.反应发现与先前在类似条件下进行OH +异戊二烯反应的结果相反，在262至2323 K的温度范围内，压力不受1至6 Torr的影响。为帮助解释这些结果，在此提供了从头算分子动力学的结果e分析在OH +异戊二烯和OH +丁二烯反应中形成的产物加合物的分子内能量重新分布。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第31期|共11页
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Deepali Vimal; Alexander B.Pacheco; Srinivasan S.Iyengar;
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1. Experimental and Ab Initio Dynamical Investigations of the Kinetics and Intramolecular Energy Transfer Mechanisms for the OH+1,3-Butadiene Reaction between 263 and 423 K at Low Pressure [J] . Deepali Vimal, Alexander B.Pacheco, Srinivasan S.Iyengar The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第31期

机译：263和423 K低压下OH + 1,3-丁二烯反应的动力学和分子内能量转移机理的实验和从头开始的动力学研究
2. Theoretical Investigations of Intramolecular Energy Transfer Rates and Pathways for Vinyl Bromide on an ab Initio Potential-Energy Surface [J] . Asif Rahaman, Lionel M. Raff The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第11期

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3. Theoretical Investigation of the Mechanism and Dynamics of Intramolecular Coherent Resonance Energy Transfer in Soft Molecules: A Case Study of Dithia-anthracenophane [J] . Lei Yang, Stefano Caprasecca, Benedetta Mennucci, Journal of the American Chemical Society . 2010,第47期

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7. Experimental and Ab Initio Dynamical Investigations of the Kinetics and Intramolecular Energy Transfer Mechanisms for the OH + 1,3-Butadiene Reaction between 263 and 423 K at Low Pressure [O] . Deepali Vimal, Er B. Pacheco, Srinivasan S. Iyengar, 2008

机译：低压下263和423 K之间OH + 1,3-丁二烯反应的动力学和分子内能量转移机制的实验和从头算动态研究
8. Ab Initio Predictions and Experimental Confirmation of Large Tunneling Contributions to Rate Constants and Kinetic Isotope Effects for Hydrogen Atom Transfer Reactions [R] . Garrett, B. C., Truhlar, D. G., Bowman, J. M., 1986

机译：大型隧道对速率常数的贡献和氢原子转移反应的动力学同位素效应的从头算预测和实验证实

Experimental and Ab Initio Dynamical Investigations of the Kinetics and Intramolecular Energy Transfer Mechanisms for the OH+1,3-Butadiene Reaction between 263 and 423 K at Low Pressure

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