Electronic fluxes during large amplitude vibrations of single, double and triple bonds
Literature Information
Timm Bredtmann, Beate Paulus
We present a time-dependent quantum mechanical analysis of electronic fluxes during large amplitude vibrations of ethane, ethene and ethyne in the electronic ground state. We find that the number of electrons which participate in the concerted electron-nuclear vibrations decrease from ethane via ethene to ethyne. Different initial conditions and different sets of “observer planes” monitoring the electronic rearrangement are tested to demonstrate the robustness of the results. This counter-intuitive result is due to similar electron distributions of single, double and triple bonds along the carbon–carbon (CC)-axis at equal CC-distances.
Recommended Journals

Journal of Physics and Chemistry of Solids

Pharmacological Reviews

Proceedings of the National Academy of Sciences of the United States of America

Kinetics and Catalysis

Science Progress

Journal of Organometallic Chemistry

Israel Journal of Chemistry

Helvetica Chimica Acta

Molecular Pharmacology

Pure and Applied Chemistry
Related Literature
A novel crystalline SiCO compound
Miriam Marqués, Angel Morales-García, José Manuel Menéndez, Valentín G. Baonza, José Manuel Recio
DOI: 10.1039/C5CP03673A
Phosphoryl transfer reaction catalyzed by membrane diacylglycerol kinase: a theoretical mechanism study
Yafei Jiang, Hongwei Tan, Jimin Zheng, Xichen Li, Guangju Chen, Zongchao Jia
DOI: 10.1039/C5CP03342J
New organophilic kaolin clays based on single-point grafted 3-aminopropyl dimethylethoxysilane
A. Zaharia, F.-X. Perrin, M. Teodorescu, A.-L. Radu, T.-V. Iordache, A.-M. Florea, D. Donescu, A. Sarbu
DOI: 10.1039/C5CP04395F
Nanoscale magnetism and novel electronic properties of a bilayer bismuth(111) film with vacancies and chemical doping
Yajun Zhang
DOI: 10.1039/C6CP03056D
Electron–vibration entanglement in the Born–Oppenheimer description of chemical reactions and spectroscopy
Ross H. McKenzie
DOI: 10.1039/C5CP02239H
Complexation dynamics of CH3SCN and Li+ in acetonitrile studied by two-dimensional infrared spectroscopy
YoungAh Kwon
DOI: 10.1039/C5CP02833G
A molecular theory for optimal blue energy extraction by electrical double layer expansion
Alejandro Gallegos, Diannan Lu, Zheng Liu, Jianzhong Wu
DOI: 10.1039/C5CP03514G
Separation of thorium ions from wolframite and scandium concentrates using graphene oxide
Ondřej Jankovský, David Sedmidubský, Petr Šimek, Kateřina Klímová, Daniel Bouša, Chris Boothroyd, Zdeněk Sofer
DOI: 10.1039/C5CP04384K
Near infrared absorbing near infrared emitting highly-sensitive luminescent nanothermometer based on Nd3+ to Yb3+ energy transfer
Ł. Marciniak, A. Bednarkiewicz, M. Stefanski, R. Tomala, D. Hreniak, W. Strek
DOI: 10.1039/C5CP03861H
Photophysical properties of pyrrolocytosine, a cytosine fluorescent base analogue
Quynh L. Nguyen, Vincent A. Spata, Spiridoula Matsika
DOI: 10.1039/C6CP01559J
You might also like
What precautions should be taken when handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3)?
When handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3), safety go...
What is 4-(3,5-Difluorophenyl)aniline (CAS: 405058-00-6)?
4-(3,5-Difluorophenyl)aniline is an aromatic organic compound with the CAS numbe...
How is 5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid (CAS: 338982-07-3) typically synthesized?
5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid can ...
What is the market or research trend for 4-Benzylaniline hydrochloride (CAS: 6317-57-3)?
The market for 4-Benzylaniline hydrochloride (CAS: 6317-57-3) is steadily growin...
Is [3-(Diethylsulfamoyl)phenyl]boronic acid (CAS: 871329-58-7) safe?
[3-(Diethylsulfamoyl)phenyl]boronic acid is generally considered safe when handl...
What are the main uses of 3-Bromo-2,5-dimethoxyaniline (CAS: 115929-62-9)?
3-Bromo-2,5-dimethoxyaniline is mainly used in the pharmaceutical and chemical i...
What regulatory guidelines apply to N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7)?
N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7) is subject to ...
What industries use Carbamic acid, N-[(5S)-5,6-diamino-6-oxohexyl]-, 1,1-dimethylethyl ester (CAS: 24828-96-4)?
This compound is primarily used in the pharmaceutical industry for the synthesis...
How should 2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) be stored?
2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) sho...
What industries use Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9)?
Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9) is utilized in the pharma...
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.
![(4aR,5S,6R,8aS)-5-[2-(3-Furyl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid structure (4aR,5S,6R,8aS)-5-[2-(3-Furyl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid structure](https://static.chemtradehub.com/structs/184/18411-75-1-d4cd.webp)



