A theoretical investigation of OH formation in the gas-phase ozonolysis of E-but-2-ene and Z-but-2-ene

Literature Information

Publication Date
DOI 10.1039/A903186C
Impact Factor 3.676
Authors


View Original

Abstract

The energetics and structures of reactants, intermediates, transition states and products in the reactions of ozone with E- and Z-but-2-ene have been calculated using abinitio methods (MP2/6-31G*). Clear differences between the structures of the E- and Z-ozonides are revealed, as well as the existence of two conformers of the Z-isomer. The energies of the transition states between the primary ozonides and the decomposition products (acetaldehyde and methylcarbonyl oxide) indicate differences in the yields of the syn- and anti-forms of the carbonyl oxide from the two isomers of but-2-ene. The results are discussed with reference to the higher hydroxyl radical yields measured in the gas-phase ozonolysis of E-but-2-ene compared to Z-but-2-ene.

Related Literature

Different natures of surface electronic transitions of carbon nanoparticles

A. Cayuela, M. L. Soriano, F. M. Gelardi, M. Cannas, M. Valcárcel, F. Messina

2017-07-28 Paper

DOI: 10.1039/C7CP04548D

How do ligands influence the quantum yields of cyclometalated platinum(ii) complexes, a theoretical research study

Baozhu Yang, Shuang Huang, Jianhao Wang

2017-08-08 Paper

DOI: 10.1039/C7CP02710A

Circularly polarized laser emission in optically active organic dye solutions

Florencio Moreno, Mizuki Johnson, Gilles Muller, Santiago de la Moya, Inmaculada García-Moreno

2017-07-26 Paper

DOI: 10.1039/C7CP03303F

A simple bulk modulus model for crystal materials based on the bond valence model

Xiao Liu, Hao Wang, Weimin Wang, Zhengyi Fu

2017-07-27 Paper

DOI: 10.1039/C7CP03739B

On the critical Casimir interaction between anisotropic inclusions on a membrane

Jorge Benet, Fabien Paillusson, Halim Kusumaatmaja

2017-08-25 Paper

DOI: 10.1039/C7CP03874G

Two-photon absorption in a series of 2,6-disubstituted BODIPY dyes

Leonardo W. T. Barros, Thiago A. S. Cardoso, Angela Bihlmeier, Dominik K. Kölmel, Carlos H. Brito Cruz, Lazaro A. Padilha

2017-07-20 Paper

DOI: 10.1039/C6CP07849D

Formation of coronene:water complexes: FTIR study in argon matrices and theoretical characterisation

A. Simon, J. A. Noble, G. Rouaut, C. Aupetit, C. Iftner, J. Mascetti

2017-02-21 Paper

DOI: 10.1039/C6CP08559H

Atomic structure of Mg-based metallic glasses from molecular dynamics and neutron diffraction

Anastasia Gulenko, Louis Forto Chungong, Junheng Gao, Iain Todd, Alex C. Hannon, Richard A. Martin

2017-03-03 Paper

DOI: 10.1039/C6CP03261C

You might also like

Compound Q&A

What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?

4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...

333338-18-44-Nitrophenyl phosph...
Compound Q&A

What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?

2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...

1060816-01-42-(Trifluoromethyl)-...
Compound Q&A

How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?

2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...

137045-30-82-Fluoro-4-biphenylc...
Compound Q&A

What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?

Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...

61549-70-0Prednisolone-21-Carb...
Compound Q&A

How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?

4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...

3614-72-04-(Hydrazinomethyl)-...
Compound Q&A

What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?

4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...

92534-70-84-Amino-1-methyl-1H-...
Compound Q&A

What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?

Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...

77012-31-8Dehydropachymic acid
Compound Q&A

What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?

The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...

898561-66-56-[(2,2-Dimethylprop...
Compound Q&A

How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?

1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...

57709-62-31,10-Phenanthroline-...
Compound Q&A

How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?

5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...

113952-21-95-Carbamoyl-11-oxo-1...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.