Experimental and Theoretical Study of Unsaturated Alcohol Reaction with Cl Atoms: Kinetics, Products, and Mechanisms

Abstract

The relative rate method was used to determine the rate constant of Cl atoms and 3-buten-1-ol at ambient temperature and pressure. The main products of the reaction were identified as HCOOH with a yield of (50.07 ± 2.65)%, HCHO with a yield of (18.24 ± 0.65)%, HOCH₂CHO with a yield of (18.69 ± 0.68)%, ClCH₂CHO with a yield of (7.64 ± 0.25)%, respectively. The rate constant was (3.04 ± 0.36) × 10^–10 cm³ molecules^–1 s^–1_. The calculated theoretical rate constant was 2.91 × 10^–10 cm³ molecules^–1 s^–1, which was in agreement with the experimental results. Moreover, the theoretical calculation showed that the two Cl-addition pathways were the main reaction pathway, but the proportion of H-abstraction pathways reached 29%, and its importance cannot be ignored. Based on this, the possible reaction mechanisms were deduced. The atmospheric implications of the obtained title reaction were briefly discussed.