Linked Life Data

16482287

Source:http://linkedlifedata.com/resource/pubmed/id/16482287

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
4
pubmed:dateCreated
2006-2-16
pubmed:abstractText
Quantum mechanical calculations were used to determine the structure and energetics of peroxy radicals (P1 and P2) and alkoxy radicals (A1-A3) formed in the atmospheric degradation of 2-methyl-3-buten-2-ol. At the level of theory employed (B3LYP/6-31G(d,p)) low energy conformers were identified with zero, one, or two hydrogen bonds. The beta C-C scission (decomposition) reactions are computed to occur with low barriers, and the 1,5 H-shift (isomerization) reaction of A2 is computed to be of negligible importance. Scission 2 of A2 is computed to be about 93% of the fate of A2, with the balance being scission 1. The new BB1K functional of Truhlar was employed to investigate activation barriers for single intramolecular H-atom transfers across the OH...O* hydrogen bonds, but the barriers to these reactions appear to be too high for these reactions to be important. Extensive searches for transition states for simultaneous double intramolecular H-atom transfer across OH...OH...O* hydrogen bond pairs were unsuccessful.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jan
pubmed:issn
1463-9076
pubmed:author
pubmed:issnType
Print
pubmed:day
28
pubmed:volume
8
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
456-63
pubmed:dateRevised
2006-11-15
pubmed:meshHeading
pubmed:year
2006
pubmed:articleTitle
Peroxy and alkoxy radicals from 2-methyl-3-buten-2-ol.
pubmed:affiliation
Chemistry Department, State University of New York, Environmental Science and Forestry, Syracuse, NY 13210, USA. tsdibble@syr.edu
pubmed:publicationType
Journal Article, Research Support, U.S. Gov't, Non-P.H.S., Research Support, Non-U.S. Gov't