Frontier molecular orbital correlations for predicting rate constants between alkenes and the tropospheric oxidants NO3, OH and O3
Literature Information
Two types of correlation relating the value of the energy of the highest occupied molecular orbital (HOMO) of an alkene to the logarithm of its rate constant for reaction with NO3, OH or O3 have been formulated. Both correlations have been shown to be consistent with frontier molecular orbital theory. The correlation can be used to predict the rate constants for the reaction of an alkene with NO3, OH or O3 by calculating the value of the HOMO energy of the alkene. The accuracy of these predictions is quoted as a 48, 40 and 97% minimum probability that the predicted rate constant for reaction of an alkene with NO3, O3 and OH, respectively, will be within a factor of two of the measured rate constant. This probability is increased to a minimum of 73, 80 and approaches 100% for the reactions of NO3, O3 and OH, respectively, with conjugated dienes.
Related Literature
Photophysical properties of open-framework germanates templated by nickel complexes
M. V. Peskov, U. Schwingenschlögl
DOI: 10.1039/C4CP00836G
Dinuclear manganese complexes for water oxidation: evaluation of electronic effects and catalytic activity
Wael A. A. Arafa, Markus D. Kärkäs, Bao-Lin Lee, Torbjörn Åkermark, Rong-Zhen Liao, Hans-Martin Berends, Johannes Messinger, Per E. M. Siegbahn, Björn Åkermark
DOI: 10.1039/C3CP54800G
Effect of amide bonds on the self-assembly of gemini surfactants
Jiaul Hoque, Spandhana Gonuguntla, Venkateswarlu Yarlagadda, Vinod K. Aswal, Jayanta Haldar
DOI: 10.1039/C3CP55244F
Graphene mechanics: II. Atomic stress distribution during indentation until rupture
Bogdan I. Costescu
DOI: 10.1039/C3CP55341H
A new interpretation of SAXS peaks in sulfonated poly(ether ether ketone) (sPEEK) membranes for fuel cells
H. Mendil-Jakani, I. Zamanillo Lopez, P. M. Legrand, V. H. Mareau, L. Gonon
DOI: 10.1039/C4CP00710G
Ternary Pt/SnOx/TiO2 photocatalysts for hydrogen production: consequence of Pt sites for synergy of dual co-catalysts
Quan Gu, Jinlin Long, Huaqiang Zhuang, Chaoqiang Zhang, Yangen Zhou, Xuxu Wang
DOI: 10.1039/C4CP01496K
Solvation dependence of valence electronic states of water diluted in organic solvents probed by soft X-ray spectroscopy
Takashi Tokushima, Yuka Horikawa, Osamu Takahashi, Koichiro Sadakane
DOI: 10.1039/C4CP00762J
Effect of post-treatments on the photocatalytic activity of Sm2Ti2S2O5 for the hydrogen evolution reaction
Wen Zhao, Fuxiang Zhang, Takashi Hisatomi, Kazunari Domen
DOI: 10.1039/C3CP54668C
Perfect spin filtering and large spin thermoelectric effects in organic transition-metal molecular junctions
X. F. Yang, Y. S. Liu, X. Zhang, L. P. Zhou, X. F. Wang, F. Chi, J. F. Feng
DOI: 10.1039/C4CP00390J
The protective effect of the mesoporous host on the photo oxidation of fluorescent guests: a UV-Vis spectroscopy study
Annalisa Massa, Elena Ugazio
DOI: 10.1039/C4CP01143K
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.











![S-[2,3-Bis(palmitoyloxy)propyl]-N-[(9H-fluoren-9-ylmethoxy)(hydroxy)methylene]cysteine structure S-[2,3-Bis(palmitoyloxy)propyl]-N-[(9H-fluoren-9-ylmethoxy)(hydroxy)methylene]cysteine structure](https://static.chemtradehub.com/structs/210/210532-98-2-f6a7.webp)


