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Energetics and kinetics of various cyano radical hydrogen abstractions

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI:https://doi.org/10.1039/d0cp06228f· OSTI ID:1852658
 [1];  [2];  [1];  [1]
  1. Univ. of Georgia, Athens, GA (United States)
  2. Taylor Univ., Upland, IN (United States)
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The cyano radical (CN) is an abundant, open-shell molecule found in a variety of environments, including the atmosphere, the interstellar medium and combustion processes. In these environments, it often reacts with small, closed-shell molecules via hydrogen abstraction. Both carbon and nitrogen atoms of the cyano radical are reactive sites, however the carbon is more reactive with reaction barrier heights generally between 2–15 kcal mol-1 lower than those of the analogous nitrogen. The CN + HX → HCN/HNC + X, with X = H, CH3, NH2, OH, F, SiH3, PH2, SH, Cl, C2H, CN reactions have been studied at a high-level of theory, including CCSD(T)-F12a. Finally, kinetics were obtained over the 100–1000 K temperature range, showing excellent agreement with those rate constants that have been determined experimentally.
Research Organization:
Univ. of Georgia, Athens, GA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0018412
OSTI ID:
1852658
Alternate ID(s):
OSTI ID: 2202903
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 5 Vol. 23; ISSN 1463-9076
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English

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