DFT study of the rate constants of the reactions CHClmF3−m + Cl = CClmF3−m + HCl (m = 3 − 1)
文献信息
Chao Yang Wang
A DFT method was used to study the dynamics of the hydrogen abstraction reactions CHClmF3−m + Cl = CClmF3−m + HCl (m = 3 − 1). The rate constants were evaluated with the improved canonical variational transition state theory incorporating the small-curvature tunneling corrections using the general polyatomic rate constant code Polyrate 8.2. The BHandHLYP/6-311G(d, p) method was performed to determine the structures and generalized frequencies at the stationary points and selected points along the minimum energy paths (MEPs). Energetic information was further refined at the BHandHLYP/6-311++G(3df, 2p) level of theory. The reaction barrier heights were predicted at the BHandHLYP/6-311++G(3df, 2p)//BHandHLYP/6-311G(d, p) level of theory to be 1.95, 3.51 and 6.09 kcal mol−1 for m = 3,2 and 1. The calculated results show that the rate constants at various temperatures are in satisfactory agreement with the experimental values. The variational effect is significant for the calculation of the rate constants for the reaction CHCl3 + Cl = CCl3 + HCl.
相关文献
Paired cell for the preparation of AgI nanowires using nanoporous alumina membrane templates
Yuanzhe Piao, Hasuck Kim
DOI: 10.1039/B310212B
Insights into the reactivity and structure of silylene phosphonium ions
Rudolf Pietschnig
DOI: 10.1039/B315001A
Dehydropolymerization of arylsilanes catalyzed by a novel silylmolybdenum complex
Makoto Minato, Takaomi Matsumoto, Miyuki Ichikawa, Takashi Ito
DOI: 10.1039/B310663M
The first general method for α-trifluoromethylation of carboxylic acids using BrF3
Aviv Hagooly, Shlomo Rozen
DOI: 10.1039/B315705A
Large macroscopic size changes in chemomechanical polymers with binding sites for metal ions
Hans-Jörg Schneider, Tianjun Liu
DOI: 10.1039/B310939A
Alteration of room temperature phosphorescence lifetimes of quinine and quinidine by chiral additives
Yanli Wei, Wing-Hong Chan, Albert W. M. Lee, Carmen W. Huie
DOI: 10.1039/B311667K
The intramolecular Baylis–Hillman reaction: easy preparation of versatile substrates, facile reactions, and synthetic applications
Jung Eun Yeo, Xiuling Yang, Hee Jin Kim, Sangho Koo
DOI: 10.1039/B311951C
Noncontact two-color luminescence thermometry based on intramolecular luminophore cyclization within an ionic liquid
Gary A. Baker, Sheila N. Baker, T. Mark McCleskey
DOI: 10.1039/B310459C
Terminally functionalized polyisobutylene oligomers as soluble supports in catalysis
David E. Bergbreiter, Jun Li
DOI: 10.1039/B312368E
Utilisation of [11C]-labelled boron carbonyl complexes in palladium carbonylation reaction
Hélène Audrain, Laurent Martarello, Antony Gee, Dirk Bender
DOI: 10.1039/B314982J
您可能还喜欢
如何处理含有顺-二(2,2'-联吡啶)二氯化钌(II)二水合物(CAS号:67776-38-9)的废料?
处理含有该化合物的废料时,应先收集并分类,然后根据其危险特性选择合适的处理方法。推荐采用焚烧或由专业机构进行安全处理,以确保符合环保法规的要求。处理过程中应佩戴...
4-amino-2-bromo-3-iodopyridine(CAS号:1300750-77-9)的市场或研究趋势如何?
4-氨基-2-溴-3-碘吡啶主要应用于药物合成和研究领域,尤其是在抗病毒和抗癌药物的研发中。随着新型药物的需求增加,该化合物的研究趋势较好。市场方面,由于其特殊...
4-乙酰基氨基-2-氨基-苯甲酸(CAS号:43134-76-5)的市场或研究趋势如何?
当前,4-乙酰基氨基-2-氨基-苯甲酸(CAS号:43134-76-5)在医药和化工领域有一定的应用。随着药物研发的进展,该化合物在新型药物设计中的应用可能增加...
庚a氟-1-(1-碘-1,2,2,2-四氟乙氧基)丙烷(CAS号:107432-46-2)的市场或研究趋势如何?
该化合物目前主要用于特定的工业应用,如氟聚合物的合成。市场趋势显示,由于其独特的结构和性能,未来可能在新型氟材料和特种化学品领域有更多的应用。研究趋势方面,主要...
在合成中是否有Propargyl-PEG13-bromide(CAS号:2055105-25-2)的替代品?
可以考虑使用1,3-丁二烯-1-炔-3-基-聚乙二醇-13-溴化物作为Propargyl-PEG13-bromide的替代品,因为两者在结构上相似,均可用于合成...
2-氨基-6-甲氧基嘌呤(CAS号:20535-83-5)安全吗?
2-氨基-6-甲氧基嘌呤在正常使用条件下相对安全,但在操作时仍需注意防护措施,如佩戴手套和护目镜,避免吸入或接触皮肤和眼睛。
2-甲基-3-溴苯乙酸乙酯(CAS号:1261862-72-9)适用哪些法规指南?
该化合物根据其化学性质和潜在危害,可能适用于GHS(全球化学品统一分类和标签制度)的分类标准。具体分类需依据其毒性和燃烧危险性进行评估。此外,欧洲化学品管理局(...
4,4-二甲基吡咯烷-3-羧酸盐酸盐(CAS号:1351343-41-3)应用于哪些行业?
4,4-二甲基吡咯烷-3-羧酸盐酸盐在医药、聚合物和传感器领域有应用。在医药领域,它可以作为某些药物的中间体;在聚合物领域,它可用作某些聚合物的稳定剂;在传感器...
处理5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside(CAS号:149998-39-0)时应注意哪些实验室安全事项?
处理该化合物时应注意使用个人防护装备(如手套、护目镜和实验服),在通风橱中操作。避免直接接触皮肤和吸入,泄漏时应立即清理并使用适当的吸收材料。参考安全数据表(S...
7-甲基-1,2,3,4-四氢-吖啶-9-甲酸(CAS号:345621-27-4)的市场或研究趋势如何?
该化合物在医药研究中具有潜在应用价值,特别是在抗癌药物研发方面。随着研究的深入,对其合成方法的优化和生物活性的进一步探索将成为研究热点。
来源期刊
Physical Chemistry Chemical Physics

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.














