THE RK GROUP

Journal Details

1. An experimental and theoretical study of photo-oxidation reaction of 2-methyl tetrahydrofuran with Cl atom under atmospheric conditions.


S. Nayak and B. Rajakumar Environ. Sci. Pollut. Res. Int., , 51473–51488, 31




Temperature-dependent rate coefficients for the reactions of 2-methyl tetrahydrofuran (MTHF) with Cl atoms in the temperature range of 268–343 K at atmospheric pressure were measured using the relative-rate method. Ethylene and propane were used as reference compounds. Quantitative analysis of the post-photolysis reaction mixture was conducted using a gas chromatograph paired with a flame ionization detector (GC-FID). A gas chromatograph connected to a mass spectrometer (GC–MS) was employed for the purpose of qualitative analysis. In the experimental temperature range, the derived Arrhenius expression for the title reaction is represented by the equation cm3 molecule−1 s−1. In addition to our experimental findings, we conducted computational calculations employing the CCSD(T)//BHandHLYP/6–31 + G(d,p) level of theory to complement our study. The canonical transition state theory (CTST) was utilized to compute the rate coefficients at 250–400 K and 760 Torr. The Arrhenius expression for the theoretically calculated “k” values is found to be cm3 molecule−1 s−1. The local reactivity parameters, such as Fukui functions ( ), local softness ( ), and global softness ( ) were also calculated theoretically to understand the site-specific reactivity trend of MTHF towards Cl atoms. The atmospheric implications, branching ratios, degradation mechanism, and feasibility of the reaction are discussed in this study.