Reaction of Phenyl Radical with O2: Thermodynamic Properties, Important Reaction Paths and Kinetics

Thumbnail image of item number 1 in: 'Reaction of Phenyl Radical with O2: Thermodynamic Properties, Important Reaction Paths and Kinetics'.
Thumbnail image of item number 2 in: 'Reaction of Phenyl Radical with O2: Thermodynamic Properties, Important Reaction Paths and Kinetics'.
Thumbnail image of item number 3 in: 'Reaction of Phenyl Radical with O2: Thermodynamic Properties, Important Reaction Paths and Kinetics'.
Thumbnail image of item number 4 in: 'Reaction of Phenyl Radical with O2: Thermodynamic Properties, Important Reaction Paths and Kinetics'.
Showing 1-4 of 37 pages in this article.

PDF Version Also Available for Download.

Description

The Phenyl + O{sub 2} association results in a chemically activated phenyl-peroxy radical which can dissociate to phenoxy radical + O, undergo intramolecular addition of the peroxy radical to several unsaturated carbon sites or react back to phenyl + O{sub 2}. The intramolecular addition channels further react through several paths to ring opening (unsaturated + carbonyl moieties) as well as cyclopentadieny radical + CO{sub 2}. Enthalpy ({Delta}H{sub f(298)}{sup o}), Entropy (S{sub 298}), and heat capacities Cp(T) for species in the decomposition of the ring are evaluated using density functional and ab initio calculations and by comparisons to vinyl + O{sub … continued below

Physical Description

PDF-FILE: 38; SIZE: 1.7 MBYTES pages

Creation Information

Bozzelli, J; Sebbar, N; Pitz, W & Bockhorn, H April 12, 2001.

Context

This article is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by the UNT Libraries Government Documents Department to the UNT Digital Library, a digital repository hosted by the UNT Libraries. More information about this article can be viewed below.

Who

People and organizations associated with either the creation of this article or its content.

Authors

Sponsor

Publisher

Provided By

UNT Libraries Government Documents Department

Serving as both a federal and a state depository library, the UNT Libraries Government Documents Department maintains millions of items in a variety of formats. The department is a member of the FDLP Content Partnerships Program and an Affiliated Archive of the National Archives.

About | Browse this Partner

Contact Us

Corrections Questions

What

Descriptive information to help identify this article. Follow the links below to find similar items on the Digital Library.

Description

The Phenyl + O{sub 2} association results in a chemically activated phenyl-peroxy radical which can dissociate to phenoxy radical + O, undergo intramolecular addition of the peroxy radical to several unsaturated carbon sites or react back to phenyl + O{sub 2}. The intramolecular addition channels further react through several paths to ring opening (unsaturated + carbonyl moieties) as well as cyclopentadieny radical + CO{sub 2}. Enthalpy ({Delta}H{sub f(298)}{sup o}), Entropy (S{sub 298}), and heat capacities Cp(T) for species in the decomposition of the ring are evaluated using density functional and ab initio calculations and by comparisons to vinyl + O{sub 2} data of Mebel et al, and phenyl + O{sub 2} data of Hadad et al. Isodesmic reaction analysis is used to estimate enthalpy values of the intermediates and well depths of the adducts. High Pressure limit kinetic parameters are obtained from the calculation results using canonical Transition State Theory. Quantum RRK analysis is utilized to obtain k(E) and modified strong collision or master equation analysis is used for evaluation of pressure fall-off in this complex bimolecular, chemical activation, reaction system. Uncertainty in key barriers is discussed, resulting variations in important reaction product ratios are illustrated, and changes in these branching ratios are evaluated with a detailed reaction mechanism.

Physical Description

PDF-FILE: 38; SIZE: 1.7 MBYTES pages

Source

  • 2nd Joint Meeting of the US Sections of the Combustion Institute, Oakland, CA (US), 03/25/2001--03/28/2001

Language

Item Type

Identifier

Unique identifying numbers for this article in the Digital Library or other systems.

  • Report No.: UCRL-JC-142418
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 15004774
  • Archival Resource Key: ark:/67531/metadc1410221

Collections

This article is part of the following collection of related materials.

Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

About | Browse this Collection

What responsibilities do I have when using this article?

Digital Files

When

Dates and time periods associated with this article.

Creation Date

  • April 12, 2001

Added to The UNT Digital Library

  • Jan. 23, 2019, 12:54 p.m.

Description Last Updated

  • Feb. 6, 2019, 2:58 p.m.

Usage Statistics

When was this article last used?

Yesterday: 0
Past 30 days: 0
Total Uses: 6
More Statistics

Interact With This Article

Here are some suggestions for what to do next.

Start Reading

Thumbnail image of item number 1 in: 'Reaction of Phenyl Radical with O2: Thermodynamic Properties, Important Reaction Paths and Kinetics'.
Thumbnail image of item number 2 in: 'Reaction of Phenyl Radical with O2: Thermodynamic Properties, Important Reaction Paths and Kinetics'.
Thumbnail image of item number 3 in: 'Reaction of Phenyl Radical with O2: Thermodynamic Properties, Important Reaction Paths and Kinetics'.
Thumbnail image of item number 4 in: 'Reaction of Phenyl Radical with O2: Thermodynamic Properties, Important Reaction Paths and Kinetics'.

PDF Version Also Available for Download.

Citations, Rights, Re-Use

International Image Interoperability Framework

IIF Logo

We support the IIIF Presentation API

Links for Robots

Helpful links in machine-readable formats.

Archival Resource Key (ARK)

International Image Interoperability Framework (IIIF)

Metadata Formats

Images

URLs

Stats

Bozzelli, J; Sebbar, N; Pitz, W & Bockhorn, H. Reaction of Phenyl Radical with O2: Thermodynamic Properties, Important Reaction Paths and Kinetics, article, April 12, 2001; California. (https://digital.library.unt.edu/ark:/67531/metadc1410221/: accessed May 27, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.

Back to Top of Screen