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Detailed mechanism generation. 2. Aldehydes, ketones, and olefins

Blurock, Edward LU (2004) In Journal of Chemical Information and Computer Sciences1975-01-01+01:002005-01-01+01:00 44(4). p.1348-1357
Abstract
Generalized reaction classes for the consumption and decomposition of aldehydes, ketones, and olefins are described. These classes are important for generating not only reactions for the consumption of the branching agents of low-temperature hydrocarbon combustion but also reactions of the oxidation of alkenes and the decomposition of cyclic ethers. These reaction classes have been extrapolated from specific reactions of existing validated mechanisms. The reaction patterns making up the class were derived by identifying the reactive center of the specific reactions and the important surrounding functional groups. The rates used currently are definitely "first guesses" based on these specific reactions. The reaction classes in this paper... (More)
Generalized reaction classes for the consumption and decomposition of aldehydes, ketones, and olefins are described. These classes are important for generating not only reactions for the consumption of the branching agents of low-temperature hydrocarbon combustion but also reactions of the oxidation of alkenes and the decomposition of cyclic ethers. These reaction classes have been extrapolated from specific reactions of existing validated mechanisms. The reaction patterns making up the class were derived by identifying the reactive center of the specific reactions and the important surrounding functional groups. The rates used currently are definitely "first guesses" based on these specific reactions. The reaction classes in this paper supplement the reaction classes derived from accepted reaction types in the previous paper in this series. The purpose of this paper is to outline a complete (with very few exceptions) set of reaction classes which describe the C-5 and C-6 products of the low-temperature and cyclic ether path in the heptane and isooctane mechanisms. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Information and Computer Sciences1975-01-01+01:002005-01-01+01:00
volume
44
issue
4
pages
1348 - 1357
publisher
The American Chemical Society
external identifiers
  • wos:000222950200018
  • scopus:4043166212
ISSN
0095-2338
DOI
10.1021/ci034153s
language
English
LU publication?
yes
id
bc640b1f-37df-499d-8b02-bc6f34119762 (old id 271684)
date added to LUP
2007-10-17 09:59:32
date last changed
2017-11-30 11:26:17
@article{bc640b1f-37df-499d-8b02-bc6f34119762,
  abstract     = {Generalized reaction classes for the consumption and decomposition of aldehydes, ketones, and olefins are described. These classes are important for generating not only reactions for the consumption of the branching agents of low-temperature hydrocarbon combustion but also reactions of the oxidation of alkenes and the decomposition of cyclic ethers. These reaction classes have been extrapolated from specific reactions of existing validated mechanisms. The reaction patterns making up the class were derived by identifying the reactive center of the specific reactions and the important surrounding functional groups. The rates used currently are definitely "first guesses" based on these specific reactions. The reaction classes in this paper supplement the reaction classes derived from accepted reaction types in the previous paper in this series. The purpose of this paper is to outline a complete (with very few exceptions) set of reaction classes which describe the C-5 and C-6 products of the low-temperature and cyclic ether path in the heptane and isooctane mechanisms.},
  author       = {Blurock, Edward},
  issn         = {0095-2338},
  language     = {eng},
  number       = {4},
  pages        = {1348--1357},
  publisher    = {The American Chemical Society},
  series       = {Journal of Chemical Information and Computer Sciences1975-01-01+01:002005-01-01+01:00},
  title        = {Detailed mechanism generation. 2. Aldehydes, ketones, and olefins},
  url          = {http://dx.doi.org/10.1021/ci034153s},
  volume       = {44},
  year         = {2004},
}