Document Detail

Reaction of Hydroxyl Radicals with C<sub>4</sub>H<sub>5</sub>N (Pyrrole): Temperature and Pressure Dependent Rate Coefficients.
MedLine Citation:
PMID:  22264135     Owner:  NLM     Status:  Publisher    
Absolute (pulsed laser photolysis, 4 - 639 Torr N2 or air, 240-357 K) and relative rate methods (50 and 760 Torr air, 296 K) were used to measure rate coefficients k1 for the title reaction, OH + C4H5N -> products (R1). Whilst the pressure and temperature dependent rate coefficient is adequately represented by a fall-off parameterization, calculations of the potential energy surface indicate a complex reaction system with multiple reaction paths (addition only) in the fall-off regime. At 298 K and 760 Torr (1 Torr = 1.33 mbar) the rate coefficient obtained from the parameterization is k1 = (1.28 ± 0.1) x 10-10 cm3 molecule-1 s-1, in good agreement with the value of (1.10 ± 0.27)×10-10 cm3 molecule-1 s-1 obtained in the relative rate study (relative to C5H8, isoprene) at this temperature and pressure. The accuracy of the absolute rate coefficient determination was enhanced by on-line optical absorption measurements of the C4H5N concentration at 184.9 nm using a value σ184.9nm = (1.26 ± 0.02)x10-17 cm2 molecule-1, which was determined in this work.
Terry J Dillon; Maria Eugenia Tucceri; Katrin Dulitz; Abraham Horowitz; Luc Vereecken; John Nicholas Crowley
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-1-20
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  -     Publication Date:  2012 Jan 
Date Detail:
Created Date:  2012-1-23     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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