Journal Details

1. Computational studies on CHF2CHFCHF2 (HFC-245ea) + OH reaction between 200 and 400 K..

Mohamad Akbar Ali, B. Rajakumar Int. J. Chem. Kinet, 2011,  43, 418-430

The kinetics of the reaction of methyl secondary butyl ether with OH radicals was investigated experimentally using the pulsed laser photolysis-laser induced fluorescence technique (PLP-LIF) over temperatures ranging from 268 to 363 K. The rate coefficient value at 298 K was measured to be (1.09 ± 0.02) × 10–11 cm3 molecule−1 s−1 and the deduced Arrhenius expression is 𝑘(268−363K)(Expt) = (2.21 ± 0.29) × 10–12 exp ((471.71 ± 38.50)/T) cm3 molecule−1 s−1. To complement the experimental data, the kinetic study of the title reaction was performed computationally at CCSD(T)/cc-pVTZ//M06-2X/6–311 + G(d,p) level of theory with the incorporation of tunnelling correction from 200 to 400 K. The end products formed were qualitatively analyzed by using gas chromatography equipped with mass spectrometry (GC–MS) as detection technique and the mechanism for degradation was proposed. Thermochemical parameters were evaluated to determine the feasibility of individual reaction pathways. Atmospheric implications were evaluated and discussed in this manuscript.