Multichannel RRKM-TST and Direct-Dynamics VTST Study of the Reaction of HydroxylRadical with Furan

S. Hosein Mousavipour; Shapour Ramazani; ahra Shahkolahi

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Multichannel RRKM-TST and Direct-Dynamics VTST Study of the Reaction of HydroxylRadical with Furan

【24h】

Multichannel RRKM-TST and Direct-Dynamics VTST Study of the Reaction of HydroxylRadical with Furan

机译：羟基自由基与呋喃反应的多通道RRKM-TST和直接动力学VTST研究

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The kinetics and mechanism of the reaction of OH with furan have been theoretically studied. The potentialenergy surface for each possible pathway has been investigated by employing DFT, G3MP2, and CCSDmethods. The potential energy surface consists of one hydrogen-bonded complex and two energizedintermediates. Three different pathways are suggested to be possible for the title reaction. The most probablechannel is the hydroxyl radical addition to the C_2position on the furan ring to cause ring-opening process.The two other pathways are hydrogen abstraction from one of the C_2orC_3position on furan and hydroxylradical substitution at the C_2orC_3position on furan. Abstraction and substitution channels are minor pathsat low temperature, but they become comparable with addition channels at high temperature. Addition andsubstitution reactions proceed via formation of two energized intermediates, Intl and Intl. Multichannel RRKM-TST calculations have been carried out to calculate the individual and overall rate constants for addition andsubstitution reactions. Direct-dynamics canonical variational transition-state theory calculations with smallcurvature approximation for tunneling were carried out to study hydrogen abstraction pathways.

机译：理论上研究了OH与呋喃反应的动力学和机理。已通过采用DFT，G3MP2和CCSD方法研究了每种可能途径的势能面。势能表面由一个氢键配合物和两个带电中间体组成。建议了三种不同的途径进行标题反应。最可能的通道是呋喃环上C_2位置上的羟基自由基加成以引起开环过程。另外两个途径是从呋喃上C_2orC_3位置之一和呋喃上C_2orC_3位置的羟基自由基取代中夺氢。提取和替换通道在低温下是次要路径，但在高温下它们可与添加通道媲美。加成和取代反应通过形成两个加能中间体，即Intl和Intl进行。已经进行了多通道RRKM-TST计算，以计算加成和取代反应的单个和整体速率常数。进行了具有小曲率近似的隧道动力学直接动力学规范变分过渡态理论计算，以研究氢的提取途径。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第12期|共9页
作者
S. Hosein Mousavipour; Shapour Ramazani; ahra Shahkolahi;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词
Multichannel RRKM-TST; Direct-Dynamics; Furan;

机译：多通道RRKM-TST;Direct-Dynamics;Furan;

相似文献

外文文献
中文文献
专利

1. Multichannel RRKM-TST and Direct-Dynamics VTST Study of the Reaction of HydroxylRadical with Furan [J] . S. Hosein Mousavipour, Shapour Ramazani, ahra Shahkolahi The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第12期

机译：羟基自由基与呋喃反应的多通道RRKM-TST和直接动力学VTST研究
2. Direct-dynamics VTST study of hydrogen or deuterium abstraction and C-C bond formation or dissociation in the reactions of CH_3 + CH _4, CH_3 + CD_4, CH_3D + CD_3, CH_3CH_3 + H, and CH_3CD_3 + D [J] . Ramazani S. The Journal of Chemical Physics . 2013,第19期

机译：直接动力学VTST研究CH_3 + CH _4，CH_3 + CD_4，CH_3D + CD_3，CH_3CH_3 + H和CH_3CD_3 + D中氢或氘的提取以及C-C键形成或离解的过程
3. Erratum: Direct-dynamics VTST study of the [1,7] hydrogen shift in 7-methylocta-1,3-(Z),5(Z)-triene. A model system for the hydrogen transfer reaction in previtamin D3 (Journal of Physical Chemistry A (2007) 111 (719-725) DOI: 10.1021/jp0665269) [J] . Mousavipour S.H., Fernández-Ramos A., Meana-Pa?eda R., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第33期

机译：勘误表：直接动力学VTST研究7-甲基辛基-1,3-（Z），5（Z）-三烯中的[1,7]氢位移。维生素原D3中氢转移反应的模型系统（Journal of Physical Chemistry A（2007）111（719-725）DOI：10.1021 / jp0665269）
4. MECHANISMS OF OXIDATIVE DEGRADATION OF CARBOHYDRATES DURING OXYGENDELIGNIFICATION. III. REACTION OF PHOTOCHEMICALLY GENERATED HYDROXYLRADICALS WITH 1,5-ANHYDROCELLOBITOL AND CELLULOSE [C] . D. F. Guay, B. J. W. Cole, R. C. Fort Jr., 2002 TAPPI Fall technical conference and trade fair . 2002

机译：氧脱木素过程中碳水化合物的氧化降解机理。三，光化学生成的羟基自由基与1,5-羟基胆固醇和纤维素的反应
5. The synthesis of the A/B ring system of the arisugacins and territrems and studies on the intramolecular Diels-Alder reactions of furans and progress toward the total synthesis of the arisugacins and territrems . [D] . Min, Sun-Joon. 2005

机译：Arisugacins和Territrems的A / B环体系的合成及其呋喃分子内Diels-Alder反应的研究以及Arisugacins和Territrems的合成。
6. The Reaction Mechanism of Claisen Rearrangement Obtained by Transition State Spectroscopy and Single Direct-Dynamics Trajectory [O] . Izumi Iwakura, Yu Kaneko, Shigehiko Hayashi, 2013

机译：过渡态光谱和单直接动态轨迹获得的克莱森重排反应机理
7. A VTST Study of the H + O3 and O + HO2 Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO3 [O] . Fernández-Ramos A., Varandas A. J. C. 2002

机译：使用基态HO3的六维DMBE势能面对H + O3和O + HO2反应进行VTST研究
8. Mechanism of the Diels-Alder Reaction. Studies of the Addition of Maleic Anhydride to Furan and Methylfurans [R] . Dewar, M. J. S., Pierini, A. B. 1983

机译：Diels-alder反应的机理。马来酸酐加成呋喃和甲基呋喃的研究

Multichannel RRKM-TST and Direct-Dynamics VTST Study of the Reaction of HydroxylRadical with Furan

摘要

著录项

相似文献

相关主题

期刊订阅