Document Detail


Site-Specific Rate Constant Measurements for Primary and Secondary H- and D- Abstraction by OH Radicals: Propane and n-Butane.
MedLine Citation:
PMID:  24911449     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Site-specific rate constants for hydrogen (H) and deuterium (D) abstraction by hydroxyl (OH) radicals were determined experimentally by monitoring the reaction of OH with two normal and six deuterated alkanes. The studied alkanes include propane (C3H8), propane 2,2 D2 (CH3CD2CH3), propane 1,1,1-3,3,3 D6 (CD3CH2CD3), propane D8 (C3D8), n-butane (n-C4H10), butane 2,2-3,3 D4 (CH3CD2CD2CH3), butane 1,1,1-4,4,4 D6 (CD3CH2CH2CD3), and butane D10 (C4D10). Rate constant measurements were carried out over 840 - 1470 K and 1.2 - 2.1 atm using a shock tube and OH laser absorption. Previous low-temperature data were combined with the current high-temperature measurements to generate three-parameter fits, which were then used to determine the site-specific rate constants. Two primary (P1,H and P1,D) and four secondary (S00,H, S00,D, S01,H, and S01,D) H- and D- abstraction rate constants, where the subscripts refer to the number of carbon (C) atoms connected to the next-nearest-neighbor (N-N-N) C atom, are obtained. The modified Arrhenius expressions for the six site-specific abstractions by OH radicals are: P_(1,H)=1.90×〖10〗^(-18) T^2.00 exp(-340.87 K/T) 〖cm〗^3 〖molecule〗^(-1) s^(-1) (210-1294 K) P_(1,D)=2.72×〖10〗^(-17) T^1.60 exp(-895.57 K/T) 〖cm〗^3 〖molecule〗^(-1) s^(-1) (295-1317 K) S_(00,H)=4.40×〖10〗^(-18) T^1.93 exp(121.50 K/T) 〖cm〗^3 〖molecule〗^(-1) s^(-1) (210-1294 K) S_(00,D)=1.45×〖10〗^(-20) T^2.69 exp(282.36 K/T) 〖cm〗^3 〖molecule〗^(-1) s^(-1) (295-1341 K) S_(01,H)=4.65×〖10〗^(-17) T^1.6 exp(-236.98 K/T) 〖cm〗^3 〖molecule〗^(-1) s^(-1) (235-1407 K) S_(01,D)=1.26×〖10〗^(-18) T^2.07 exp(-77.00 K/T) 〖cm〗^3 〖molecule〗^(-1) s^(-1) (294-1412 K).
Authors:
Jihad Badra; Ehson Fawad Nasir; Aamir Farooq
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2014-6-9
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  J Phys Chem A     Publication Date:  2014 Jun 
Date Detail:
Created Date:  2014-6-9     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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