CF_3CFHO versus CH_3CH_2O:An ab Initio Molecular Orbital Study of Mechanisms of Decomposition and Reaction with O_2

Jonathan E.stvens; Reem A.jabo Khayat; Olga Radkevich; Jessica Brown

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >CF_3CFHO versus CH_3CH_2O:An ab Initio Molecular Orbital Study of Mechanisms of Decomposition and Reaction with O_2

【24h】

CF_3CFHO versus CH_3CH_2O:An ab Initio Molecular Orbital Study of Mechanisms of Decomposition and Reaction with O_2

机译：CF_3CFHO与CH_3CH_2O：与O_2分解和反应机理的从头算分子轨道研究

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

Ab initio electronic structure calculations provide potential energy surfaces for the decomposition of CF_3-CFHO and its competing reaction with O_2.Additional calculations with the same methods study the analogous reactions of the unfluorinated analogue CH_3CH_2O.We use transition state theory,incorporating data from the ab initio computations,to model rate constants for all of these reactions.Comparisons are made between fluorinated and unfluorinated systems as well as to experiment.

机译：从头算电子结构计算为CF_3-CFHO的分解及其与O_2的竞争反应提供了势能面。使用相同方法进行的其他计算研究了未氟化类似物CH_3CH_2O的类似反应。我们使用过渡态理论，结合了ab的数据首先进行计算，以模拟所有这些反应的速率常数。对氟化系统和非氟化系统进行了比较，并进行了实验。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第51期|共8页
作者
Jonathan E.stvens; Reem A.jabo Khayat; Olga Radkevich; Jessica Brown;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词

相似文献

外文文献
中文文献
专利

1. CF_3CFHO versus CH_3CH_2O:An ab Initio Molecular Orbital Study of Mechanisms of Decomposition and Reaction with O_2 [J] . Jonathan E.stvens, Reem A.jabo Khayat, Olga Radkevich, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第51期

机译：CF_3CFHO与CH_3CH_2O：与O_2分解和反应机理的从头算分子轨道研究
2. DFT Modeling of Reaction Mechanism and Ab Initio Microkinetics of Catalytic N2O Decomposition over Alkaline Earth Oxides: From Molecular Orbital Picture Account to Simulation of Transient and Stationary Rate Profiles [J] . Witold Piskorz, Filip Zasada, Pawel Stelmachowski The journal of physical chemistry, C. Nanomaterials and interfaces . 2013,第36期

机译：碱土金属氧化物催化N2O分解反应机理和从头算动力学的DFT建模：从分子轨道图到瞬态和稳态速率分布的模拟
3. ab initio Molecular Orbital and Density Functional Analysis of Acetylene + O_2 Reactions with CHEMIN Evaluation [J] . CHAD SHENG, JOSEPH W.BOZZELLI International Journal of Chemical Kinetics . 2000,第10期

机译：从头开始进行乙炔+ O_2反应的分子轨道和密度泛函分析
4. Study of Mechanism Keto-Enol Tautomerism (isomeric reaction) Structure Cyclohexanone by Using Ab initio Molecular Orbital and Density Functional Theory (DFT) Method with NBO Analysis [C] . R. Moradi, S. Jameh-Bozorghi, R. Kadivar International Conference on Chemistry and Chemical Process . 2012

机译：用NBO分析使用AB Initio分子轨道和密度泛函理论（DFT）方法研究机理酮烯互变异体（异构反应）结构环己酮
5. PULSE RADIOLYSIS AND AB INITIO SCF MO STUDIES OF HYDROXYL RADICAL REACTIONS WITH 2,2'-BIPYRIDINE AND ITS COMPLEXES WITH TRANSITION METAL IONS (ORBITAL). [D] . MALIYACKEL, ANTHONY CHERU. 1984

机译：2,2'-联吡啶及其与过渡金属离子（轨道）配合物的羟自由基反应的脉冲辐射和从头算。
6. Comparative Binding Analysis of Dipeptidyl Peptidase IV (DPP-4) with Antidiabetic Drugs – An Ab Initio Fragment Molecular Orbital Study [O] . Sundaram Arulmozhiraja, Naoya Matsuo, Erika Ishitsubo, -1

机译：二肽基肽酶IV（DPP-4）与抗糖尿病药物的比较结合分析-从头算片段分子轨道研究
7. Study of Mechanism Keto-Enol Tautomerism (isomeric reaction) Structure Cyclohexanone by Using Ab initio Molecular Orbital and Density Functional Theory (DFT) Method with NBO Analysis [O] . Moradi R., Jameh-Bozorghi S., Kadivar R., 2012

机译：从头算分子轨道和密度泛函理论（DFT）方法结合NBO分析研究酮-烯醇互变异构（异构反应）结构环己酮的机理
8. Length-Dependence of Intramolecular Electron Transfer in Sigma-Bonded Rigid Molecular Rods: An ab initio Molecular Orbital Study [R] . Pati, R. , Karna, S. P. 2002

机译：西格玛键合刚性分子棒中分子内电子转移的长度依赖性：从头算分子轨道研究

CF_3CFHO versus CH_3CH_2O:An ab Initio Molecular Orbital Study of Mechanisms of Decomposition and Reaction with O_2

摘要

著录项

相似文献

相关主题

期刊订阅