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 \({k}_{MTHF+Cl}^{Expt}\left(268-343 K\right)=(1.48\pm 0.13)\times {10}^{-12}\times exp\left[\left(\frac{1474.51\pm 25.16}{T}\right)\right]\) 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 \({k}_{MTHF+Cl}^{Theory}\left(250-400 K\right)=(1.51\pm 0.10)\times {10}^{-12}\times exp\left[\left(\frac{1544.97\pm 22.14}{T}\right)\right]\) cm3 molecule−1 s−1. The local reactivity parameters, such as Fukui functions ( \({f}_{r}^{0}\) ), local softness ( \({s}_{r}^{0}\) ), and global softness ( \(S\) ) 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.
