Electronic state dependence of the ion–molecule reaction CH3CN+ + CH3CN → CH4CN+ + CH2CN: threshold electron–secondary ion coincidence (TESICO) and direct ab initio molecular dynamics study
Literature Information
Hiroto Tachikawa, Takahiro Fukuzumi, Kazushige Inaoka, Inosuke Koyano
The ion–molecule reaction, CH3CN+ + CH3CN → CH3CNH+ + CH2CN, has been investigated using the threshold electron–secondary ion coincidence (TESICO) technique. Relative reaction cross sections for two microscopic reaction mechanisms, i.e., proton transfer (PT) from the acetonitrile ion CH3CN+ to neutral acetonitrile CH3CN and hydrogen atom abstraction (HA) by CH3CN+ from CH3CN, have been determined for two low-lying electronic states, 2E and 2A1 of the CH3CN+ primary ion. The cross section for PT of the 2A1 state was smaller than that of the 2E state, whereas that of HA are almost the same in the two states. Ab initio calculations showed that the dissociation of the C–H+ bond of CH3CN+ is easier in the 2E state than that in the 2A1 state. The direct ab initio molecular dynamics (MD) calculations showed that two mechanisms, direct proton transfer and complex formation, contribute the reaction dynamics.
Related Literature
The enhanced adsorption of cadmium on hydrous aluminium(III) hydroxide by ethylenediaminetetraacetate
Michael G. Burnett, Christopher Hardacre, James M. Mallon, Heather J. Mawhinney, R. Mark Ormerod
DOI: 10.1039/A909612D
Investigation of thermoreversible polymer networks by temperature dependent size exclusion chromatography
Friedrich Georg Schmidt
DOI: 10.1039/C7PY01262D
Spectroscopic study of the self-assembly behavior of a vertical soap film stabilized with cetyltrimethylammonium bromide and Thiazole Yellow
Yingqiu Liang
DOI: 10.1039/A909317F
Determination of the aggregation properties of weakly self-associating systems by NMR techniques: the self-association of propranolol hydrochloride in aqueous electrolyte solution
Juan M. Ruso, Pablo Taboada, David Attwood, Víctor Mosquera, Félix Sarmiento
DOI: 10.1039/A909407E
Advances in polydiacetylene development for the design of side chain groups in smart material applications – a mini review
Jingpei Huo, Qianjun Deng, Ting Fan, Guozhang He, Xiaohong Hu, Xiaxiao Hong, Hong Chen, Shihe Luo, Zhaoyang Wang, Dongchu Chen
DOI: 10.1039/C7PY01396E
Selective vibrational excitations in the OX (X=F, Cl, Br, I) molecules
Cristina Puzzarini, Maria Pilar de Lara Castells
DOI: 10.1039/A908993D
Ethylene/vinyl acetate-based macrocycles via organometallic-mediated radical polymerization and CuAAC ‘click’ reaction
Jérémy Demarteau, Julien De Winter, Christophe Detrembleur, Antoine Debuigne
DOI: 10.1039/C7PY01891F
Thermosensitive polynorbornene poly(ethylene oxide) nanoparticles loaded with oligoDNAs: an innovative approach for acting on cancer-associated pain
L. Pichavant, M. J. López-González, A. Favereaux, V. Héroguez
DOI: 10.1039/C7PY01889D
Quantum isotopic effects and reaction mechanisms: the Li+HF reaction
Antonio Laganà, Alessandro Bolloni, Stefano Crocchianti
DOI: 10.1039/A908781H
You might also like
How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?
Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...
What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?
5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...
What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?
(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...
How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?
Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...
What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?
When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...
What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?
Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...
Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?
(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...
What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?
Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...
Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?
2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...
How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?
3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...
Source Journal
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.










![4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione structure 4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione structure](https://static.chemtradehub.com/structs/110/1104546-89-5-a600.webp)



