Trends in M(CN) isomerism: A computational study of monocyanides of the main-group third row atoms
文献信息
Ab initio calculations, using the G2 and G2(QCI) procedures, have been performed on the various isomers of the monocyanides of the atoms K, Ca, Ga, Ge, As, Se, and Br. In most instances, potential energy surfaces for the corresponding ions M(CN)+ have also been explored. At the levels of theory employed, π-complex minima are evident only for K(CN) and for Ca(CN)+: in almost all other instances, the global minimum is the linear cyanide geometry MCN. The barrier height to MCNMNC isomerization increases in a near-systematic fashion in going from left to right across the period; the energy difference E0(MNC)-E0(MCN) also shows a tendency to increase from M=K to M=Br. The ionization energies (IE) of both MCN and MNC increase from left to right, and in almost all cases IE(MCN)>IE(MNC). Results obtained in the present study are generally in good agreement with the (sometimes sparse) experimental record for these compounds.
相关文献
Kinetic study of TBD catalyzed δ-valerolactone polymerization using a gas-driven droplet flow reactor
Shiyao Lu, Kai Wang
DOI: 10.1039/C9RE00046A
A membrane-based electrochemical flow reactor for generation of ferrates at near neutral pH conditions
Macarena A. Cataldo-Hernández, Arman Bonakdarpour, Joseph T. English, Madjid Mohseni, David P. Wilkinson
DOI: 10.1039/C8RE00306H
Correction: Photonic contacting of gas–liquid phases in a falling film microreactor for continuous-flow photochemical catalysis with visible light
Thomas H. Rehm, Patrick Löb, Albert Renken
DOI: 10.1039/C9RE90029B
Analysis of the effect of the operational conditions in a combined adsorption–ozonation process with granular activated carbon for the treatment of phenol wastewater
Cristian Ferreiro, Natalia Villota, Ana de Luis, Jose Ignacio Lombraña
DOI: 10.1039/C9RE00424F
Continuous manufacturing of silver nanoparticles between 5 and 80 nm with rapid online optical size and shape evaluation
Bruno Pinho, Laura Torrente-Murciano
DOI: 10.1039/C9RE00452A
Mass transfer considerations for monitoring catalytic solid–liquid interfaces under operating conditions
Laura Rodríguez-García, Roland Walker, Eyal Spier, Konrad Hungerbühler, Fabian Meemken
DOI: 10.1039/C7RE00179G
Application of modulation excitation-phase sensitive detection-DRIFTS for in situ/operando characterization of heterogeneous catalysts
Hongda Zhu
DOI: 10.1039/C9RE00011A
Sustainable chemo-enzymatic preparation of enantiopure (R)-β-hydroxy-1,2,3-triazoles via lactic acid bacteria-mediated bioreduction of aromatic ketones and a heterogeneous “click” cycloaddition reaction in deep eutectic solvents
Paola Vitale, Francesco Lavolpe, Francesca Valerio, Mariaelena Di Biase, Filippo Maria Perna
DOI: 10.1039/D0RE00067A
Peroxidation of 2-oxindole and barbituric acid derivatives under batch and continuous flow using an eco-friendly ethyl acetate solvent
Moreshwar B. Chaudhari, Nirmala Mohanta, Akanksha M. Pandey, Madhusoodhanan Vandana, Krishanpal Karmodiya, Boopathy Gnanaprakasam
DOI: 10.1039/C9RE00068B
Ultra-low formation of octahydrophenazine in the Beckmann rearrangement of cyclohexanone oxime using a microreactor
Chencan Du, Yunpeng Hu, Jisong Zhang, Guangsheng Luo
DOI: 10.1039/C9RE00246D
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.










![5-Methoxy-1H-pyrrolo[3,2-b]pyridine structure 5-Methoxy-1H-pyrrolo[3,2-b]pyridine structure](https://cnstatic.chemtradehub.com/structs/172/17288-40-3-a8d1.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)
