1998
DOI: 10.1002/(sici)1096-987x(199802)19:3<277::aid-jcc2>3.0.co;2-q
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Theoretical study of reaction of trifluoromethyl radical with hydroxyl and hydrogen radicals

Abstract: Ab initio molecular orbital theory and density functional theory calculations have been carried out on the reactions of the trifluoromethyl radical with the hydroxyl and the hydrogen radicals. These reactions are key reactions that underlie a new fire extinguishing mechanism of non‐bromine‐containing halon replacements. The activation energies calculated by the MP2 and QCISD methods are in good agreement with the experimental values. The B3LYP, as well as MP2 and QCISD, give good results for the calculations o… Show more

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Cited by 22 publications
(17 citation statements)
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References 27 publications
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“…Both thermodynamic (stabilization energy) and kinetic (persistence) stabilities 1 of C-centered radicals can be modified to design, manipulate and control the reactions in which they are involved. There are numerous reactions in (Table S1), calculated ROB2-PLYP and UB2-PLYP (Table S2) and G3X(MP2)-RAD (Table S3) total energies, calculated BDEs, RSEs, RIEs, MIEs, DARSEs, PRIEs, PMIEs and DPARSEs at the UB2-PLYP/6-311+G(3df,2p)//UB3LYP/6-31G(d) level (Table S4) and optimized UB3-LYP/6-31G(d) geometries of molecules (Table S5) and radicals (Table S6) and inorganic chemistry, 5 where the effect of substituents on the thermodynamic stabilization or destabilization of C-centered radicals is exploited.…”
Section: Introductionmentioning
confidence: 99%
“…Both thermodynamic (stabilization energy) and kinetic (persistence) stabilities 1 of C-centered radicals can be modified to design, manipulate and control the reactions in which they are involved. There are numerous reactions in (Table S1), calculated ROB2-PLYP and UB2-PLYP (Table S2) and G3X(MP2)-RAD (Table S3) total energies, calculated BDEs, RSEs, RIEs, MIEs, DARSEs, PRIEs, PMIEs and DPARSEs at the UB2-PLYP/6-311+G(3df,2p)//UB3LYP/6-31G(d) level (Table S4) and optimized UB3-LYP/6-31G(d) geometries of molecules (Table S5) and radicals (Table S6) and inorganic chemistry, 5 where the effect of substituents on the thermodynamic stabilization or destabilization of C-centered radicals is exploited.…”
Section: Introductionmentioning
confidence: 99%
“…A wide range of reactions in synthetic organic chemistry, 1 polymer chemistry, 2 biochemistry, 3 and inorganic chemistry 4 exploit the effect of substituents on the thermodynamic stabilization or destabilization of carbon-centered radicals. An understanding of the factors that influence their thermodynamic stability is therefore very important.…”
Section: Introductionmentioning
confidence: 99%
“…In order to improve the current efficiency for (CF 3 ) 3 N formation, another room temperature molten salt system based on (CH 3 ) 3 N·mHF is preferable and used as an electrolyte in the present study. In addition, CsF·2.3HF was added to (CH 3 ) 3 N·mHF because it suppresses the passivation of Ni anode (2). However, it is necessary to measure the properties such as ionic conductivity and viscosity of (CH 3 ) 3 N·mHF + x wt% CsF·2.3HF mixed melts.…”
Section: Introductionmentioning
confidence: 99%
“…In addition, CsF·2.3HF was added to (CH 3 ) 3 N·mHF because it suppresses the passivation of Ni anode (2). However, it is necessary to measure the properties such as ionic conductivity and viscosity of (CH 3 ) 3 N·mHF + x wt% CsF·2.3HF mixed melts.…”
Section: Introductionmentioning
confidence: 99%
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