Λεπτομέρειες βιβλιογραφικής εγγραφής
| Τίτλος: |
Multichannel RRKM-TST and CVT rate constant calculations for reactions of CH2OH or CH3O with HO2. |
| Συγγραφείς: |
Mousavipour SH; Department of Chemistry, College of Sciences, Shiraz University, Shiraz, Iran. mousavi@susc.ac.ir, Homayoon Z |
| Πηγή: |
The journal of physical chemistry. A [J Phys Chem A] 2011 Apr 21; Vol. 115 (15), pp. 3291-300. Date of Electronic Publication: 2011 Mar 24. |
| Τύπος έκδοσης: |
Journal Article |
| Γλώσσα: |
English |
| Στοιχεία περιοδικού: |
Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: MEDLINE |
| Imprint Name(s): |
Original Publication: Washington, D.C. : American Chemical Society, c1997- |
| Ιατρικοί όροι (MeSH): |
Quantum Theory*, Free Radicals/chemistry ; Kinetics ; Molecular Conformation ; Stereoisomerism |
| Περίληψη: |
The kinetics and mechanism of the gas-phase reactions between hydroxy methyl radical (CH(2)OH) or methoxy radical (CH(3)O) with hydroproxy radical (HO(2)) have been theoretically investigated on their lowest singlet and triplet surfaces. Our investigations indicate the presence of one deep potential well on the singlet surface of each of these systems that play crucial roles on their kinetics. We have shown that the major products of CH(2)OH + HO(2) system are HCOOH, H(2)O, H(2)O(2), and CH(2)O and for CH(3)O + HO(2) system are CH(3)OH and O(2). Multichannel RRKM-TST calculations have been carried out to calculate the individual rate constants for those channels proceed through the formation of activated adducts on the singlet surfaces. The rate constants for direct hydrogen abstraction reactions on the singlet and triplet surfaces were calculated by means of direct-dynamics canonical variational transition-state theory with small curvature approximation for the tunneling. |
| Substance Nomenclature: |
0 (Free Radicals) |
| Entry Date(s): |
Date Created: 20110326 Date Completed: 20110725 Latest Revision: 20110414 |
| Update Code: |
20260130 |
| DOI: |
10.1021/jp112081r |
| PMID: |
21434683 |
| Βάση Δεδομένων: |
MEDLINE |