A kinetic and thermochemical database for organic sulfur and oxygen compounds

文献信息

发布日期 2015-04-27
DOI 10.1039/C4CP05631K
影响因子 3.676
作者

Caleb A. Class, Jorge Aguilera-Iparraguirre, William H. Green


查看原文

摘要

Potential energy surfaces and reaction kinetics were calculated for 40 reactions involving sulfur and oxygen. This includes 11 H2O addition, 8 H2S addition, 11 hydrogen abstraction, 7 beta scission, and 3 elementary tautomerization reactions, which are potentially relevant in the combustion and desulfurization of sulfur compounds found in various fuel sources. Geometry optimizations and frequencies were calculated for reactants and transition states using B3LYP/CBSB7, and potential energies were calculated using CBS-QB3 and CCSD(T)-F12a/VTZ-F12. Rate coefficients were calculated using conventional transition state theory, with corrections for internal rotations and tunneling. Additionally, thermochemical parameters were calculated for each of the compounds involved in these reactions. With few exceptions, rate parameters calculated using the two potential energy methods agreed reasonably, with calculated activation energies differing by less than 5 kJ mol−1. The computed rate coefficients and thermochemical parameters are expected to be useful for kinetic modeling.

相关文献

In situ unravelling structural modulation across the charge-density-wave transition in vanadium disulfide

Xu Sun, Tao Yao, Zhenpeng Hu, Yuqiao Guo, Qinghua Liu, Shiqiang Wei, Changzheng Wu

2015-04-09 Paper

DOI: 10.1039/C5CP01326G

Inside front cover

Cover

DOI: 10.1039/C5CP90075A

Highly active electrolytes for rechargeable Mg batteries based on a [Mg2(μ-Cl)2]2+ cation complex in dimethoxyethane

Yingwen Cheng, Ryan M. Stolley, Kee Sung Han, Yuyan Shao, Bruce W. Arey, Nancy M. Washton, Monte L. Helm, Vincent L. Sprenkle, Jun Liu, Guosheng Li

2015-04-16 Paper

DOI: 10.1039/C5CP00859J

CO2 sensing of La0.875Ca0.125FeO3 in wet vapor: a comparison of experimental results and first-principles calculations

Yanping Chen, Hongwei Qin, Ling Li, Changmin Shi, Liang Liu, Jifan Hu

2015-04-20 Paper

DOI: 10.1039/C5CP00096C

Hydrogen bonding motifs in a hydroxy-bisphosphonate moiety: revisiting the problem of hydrogen bond identification

Mitra Ashouri, Ali Maghari, M. H. Karimi-Jafari

2015-04-16 Paper

DOI: 10.1039/C5CP00693G

Structural change of NaO1/2–WO3–NbO5/2–LaO3/2–PO5/2 glass induced by electrochemical substitution of sodium ions with protons

Tomohiro Ishiyama, Takuya Yamaguchi, Junji Nishii, Toshiharu Yamashita, Hiroshi Kawazoe, Naoaki Kuwata, Junichi Kawamura, Takahisa Omata

2015-04-27 Paper

DOI: 10.1039/C4CP05999A

Visible-light photocatalysis in Cu2Se nanowires with exposed {111} facets and charge separation between (111) and () polar surfaces

Bin Liu, Lichao Ning, Hua Zhao, Congjie Zhang, Heqing Yang, Shengzhong (Frank) Liu

2015-04-16 Paper

DOI: 10.1039/C5CP00450K

Synergy between TiO2 and CoxOy sites in electrocatalytic water decomposition

Bartłomiej M. Szyja, Rutger A. van Santen

2015-02-25 Paper

DOI: 10.1039/C5CP00196J

您可能还喜欢

化合物问答

如何储存1,2-环己二酮环乙缩醛(CAS号:4746-96-7)?

1,2-环己二酮环乙缩醛应储存在阴凉、干燥、通风良好的地方,避免阳光直射。建议使用密封容器保存,并保持环境温度在室温范围内,远离火源和热源。

4746-96-71,4-Dioxaspiro[4.5]d...
化合物问答

Ecopladib(CAS号:381683-92-7)的市场或研究趋势如何?

Ecopladib作为一种新型的药物,主要应用于治疗高胆固醇等疾病。目前,市场和研究趋势显示,Ecopladib因其独特的药理作用而受到关注。随着对心血管疾病治...

381683-92-7Ecopladib
化合物问答

2,3-Dimethyl-3H-imidazo[4,5-c]pyridine(CAS号:52538-09-7)通常如何合成?

2,3-二甲基-3H-咪唑[4,5-c]吡啶通常通过咪唑和2,3-二甲基吡啶的缩合反应合成。具体来说,将咪唑和2,3-二甲基吡啶在适当的溶剂中进行加热或加压反应...

52538-09-72,3-Dimethyl-3H-imid...
化合物问答

2,3,4,5-tetrahydro-1H-3-苯并氮杂环;盐酸盐(CAS号:17379-01-0)的市场或研究趋势如何?

该化合物在药物化学和有机合成中有一定的应用。近年来,随着对新型药物化合物的需求增加,该化合物的研究趋势主要集中在探索其生物活性,尤其是其在神经系统疾病治疗中的潜...

17379-01-02,3,4,5-Tetrahydro-1...
化合物问答

解草嗪(CAS号:68-90-6)安全吗?

解草嗪具有一定的化学毒性,因此在操作过程中需要采取适当的防护措施。应避免吸入、皮肤接触和眼睛接触。处理时应佩戴化学防护手套、实验服和护目镜。

68-90-6(2-Ethyl-1-benzofura...
化合物问答

如何储存盐酸甘氨酸丁酯(CAS号:13048-99-2)?

盐酸甘氨酸丁酯应储存在阴凉、干燥、通风良好的地方,避免阳光直射和高温环境,温度应控制在25℃以下。储存容器应密封,避免与空气中的水分和酸性物质接触,以防发生水解...

13048-99-2Butyl glycinate hydr...
化合物问答

什么是2-Iodo-N,N-dimethylbenzamide(CAS号:54616-46-5)?

2-碘-N,N-二甲基苯胺是一种有机化合物,化学名为2-Iodo-N,N-dimethylbenzamide。其分子式为C<sub>9</sub>H<sub>1...

54616-46-52-Iodo-N,N-dimethylb...
化合物问答

如何储存2-氨基-N-环己基乙酰胺(CAS号:16817-90-6)?

应储存于阴凉、干燥、通风良好的地方,避免高湿度和光照,最好存放在密封容器中。

16817-90-6N-Cyclohexylglycinam...
化合物问答

5-溴-2-(4H-1,2,4-三唑-4-基)吡啶(CAS号:959240-99-4)的市场或研究趋势如何?

随着医药、农药和新材料领域的发展,该化合物作为关键中间体的应用日益增多。特别是在药物合成中,由于其独特的化学性质,可以用于合成多种药物分子。未来的研究趋势可能集...

959240-99-45-Bromo-2-(4H-1,2,4-...
化合物问答

2,4-二溴-6-三氟甲基嘧啶(CAS号:785778-00-9)通常如何合成?

2,4-二溴-6-三氟甲基嘧啶通常通过溴化反应合成。首先,将6-三氟甲基嘧啶与溴化剂(如液溴)在适当的溶剂(如二氯甲烷、四氢呋喃)中反应,加入适当的催化剂(如四...

785778-00-92,4-Dibromo-6-(trifl...

来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

推荐供应商

免责声明
本页面提供的学术期刊信息仅供参考和研究使用。我们与任何期刊出版商均无关联,也不处理投稿事宜。如有投稿相关咨询,请直接联系相关期刊出版商。
如发现页面信息有误,请发送邮件至 support@chemtradehub.com 联系我们。我们将及时核实并处理您的问题。