Theoretical investigations of reactions between AlH(1Σ) and XνH (X=Cl, OH)
文献信息
Reaction paths of AlH(1Σ) with X–H (X=Cl, OH) are characterized by the HF/6-31G(d), MP2(fc)/6-31G(d) and MP2(full)/6-31G(d) levels, respectively; energies of reactions and barriers are calculated by the G2 level of theory and MP4SDQ/6-31G(d)//MP2(fc)/6-31G(d). The calculations show that there are two parallel reaction channels: one is an addition reaction to give H2AlX via the three-membered ring transition state (TS); the other is a dehydrogenation reaction to give (AlX+H2) via the four-membered ring TS. General statistical thermodynamics (GST) and Eyring transition state theory (TST) with Wigner correction are also used to compute the thermodynamic functions, equilibrium constants, A factors, and rate constants of these reaction channels at 100–1100 K. The results show that the unique product (AlX+H2) is to be obtained.
相关文献
Decomposition of O,S-dimethyl methylphosphonothiolate by ammonia on magnesium oxide: a theoretical study of catalytic detoxification of a chemical warfare agent
Chandan Sahu, Deepanwita Ghosh, Kaushik Sen, Abhijit K. Das
DOI: 10.1039/C5CP02442K
Correction: A novel benzoxazine/cyanate ester blend with sea-island phase structures
Xiaoyong Luo, Yi Gu
DOI: 10.1039/C5CP90128F
Predictive modeling of synergistic effects in nanoscale ion track formation
Eva Zarkadoula, Haizhou Xue, Yanwen Zhang
DOI: 10.1039/C5CP02382C
X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix
Marius Kadek, Lukas Konecny, Bin Gao, Michal Repisky, Kenneth Ruud
DOI: 10.1039/C5CP03712C
What is the thermal conductivity limit of silicon germanium alloys?
Yongjin Lee, Alexander J. Pak, Gyeong S. Hwang
DOI: 10.1039/C6CP04388G
Reduction and transformation of fluorinated graphene induced by ultraviolet irradiation
Mengmeng Ren, Changshuai Dong, Baoyin Li, Yang Liu, Teng Chen, Peng Wu, Zheng Cheng, Xiangyang Liu
DOI: 10.1039/C5CP03473F
The rich phase behavior of the thermopolarization of water: from a reversal in the polarization, to enhancement near criticality conditions
Irene Iriarte-Carretero, Miguel A. Gonzalez
DOI: 10.1039/C6CP03082C
Re-examining the Chevrel phase Mo6S8 cathode for Mg intercalation from an electronic structure perspective
Florian Thöle, Liwen F. Wan, David Prendergast
DOI: 10.1039/C5CP03046C
Substrate effects on Li+ electrodeposition in Li secondary batteries with a competitive kinetics model
Qian Xu, Yifu Yang, Huixia Shao
DOI: 10.1039/C5CP02789F
Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO(001)
Sara Laporte, Fabio Finocchi, Lorenzo Paulatto, Marc Blanchard, Etienne Balan, François Guyot, Antonino Marco Saitta
DOI: 10.1039/C5CP02097B
您可能还喜欢
2-(甲基磺酰基)嘧啶-5-胺(CAS号:56621-92-2)适用哪些法规指南?
该化合物适用的法规指南包括GHS(全球化学品统一分类和标签制度)分类为特定目标器官毒性-单次接触类别3;根据欧盟REACH法规,该化合物需要进行注册和评估;在美...
在合成中是否有4-(4-氯苯基)-1H-咪唑(CAS号:35512-29-9)的替代品?
在合成中,可以考虑使用一些类似的化合物作为4-(4-氯苯基)-1H-咪唑的替代品,如4-(4-溴苯基)-1H-咪唑或4-(4-甲氧基苯基)-1H-咪唑。这些化合...
什么是N~2~-甲基丙氨酸酰胺(CAS号:32012-16-1)?
N~2~-甲基丙氨酸酰胺是一种有机化合物,其化学名为2-(Methylamino)propanamide。它是一种酰胺类化合物,分子式为C4H10N2O,相对分...
如何处理含有N-苄基-3-氨基氧杂环丁烷草酸盐(CAS号:1956341-96-0)的废料?
处理含有N-苄基-3-氨基氧杂环丁烷草酸盐(CAS号:1956341-96-0)的废料时,应首先确保遵循相关法规要求,如GHS和REACH等。通常,废液应先进行...
4-bromo-2-chloro-6-methylbenzoic acid(CAS号:877149-07-0)的物理化学性质是什么?
4-溴-2-氯-6-甲基苯甲酸是一种固体化合物,具有较高的熔点和较低的沸点。它的分子量为261.03 g/mol。该化合物在水中几乎不溶,在有机溶剂中溶解度适中...
2-[(2,5-二氯-4-嘧啶)氨基]-N-甲基苯甲酰胺(CAS号:761440-08-8)通常如何合成?
该化合物通常通过缩合反应合成,典型的方法是将2,5-二氯嘧啶与N-甲基苯甲酰胺在碱性条件下进行偶联反应。常用的碱包括NaH、LDA等强碱。该合成路线具有较高的选...
在合成中是否有3,5-二溴-4-甲基苯胺(CAS号:13194-73-5)的替代品?
3,5-二溴-4-甲基苯胺在某些合成路线中可能没有直接替代品。然而,在某些应用场景下,可以考虑使用其他类似结构的化合物如3,5-二溴-4-硝基苯胺或3,5-二碘...
2-氯喹啉-4-羧酸甲酯(CAS号:62482-26-2)的主要用途是什么?
2-氯喹啉-4-羧酸甲酯主要用于有机合成和药物合成领域,作为中间体或原料。它在合成某些药物和染料时具有重要作用。此外,该化合物还可能用于某些特定的化学研究中。
i>]吡啶(CAS号:474708-88-8)安全吗?
6-溴-8-氯咪唑[1,2-a]吡啶在操作过程中需要谨慎以确保安全。该化合物具有一定的毒性,吸入其蒸气或粉尘可能导致呼吸道刺激。处理时应佩戴适当的防护装备,如手...
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.










![(3R)-3-(3-Fluorophenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid structure (3R)-3-(3-Fluorophenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid structure](https://cnstatic.chemtradehub.com/structs/500/500789-04-8-20dd.webp)
![O-Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-threonine structure O-Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-threonine structure](https://cnstatic.chemtradehub.com/structs/198/198561-81-8-a56e.webp)

![trans,trans-4-n-Propyl-4-[4-(trifluoromethoxy)phenyl]bicyclohexyl structure trans,trans-4-n-Propyl-4-[4-(trifluoromethoxy)phenyl]bicyclohexyl structure](https://cnstatic.chemtradehub.com/structs/133/133937-72-1-25ef.webp)
