The atmospheric relevance of primary alcohols and imidogen reactions

Abstract

Organic alcohols as very volatile compounds play a crucial role in the air quality of the atmosphere. So, the removal processes of such compounds are an important atmospheric challenge. The main goal of this research is to discover the atmospheric relevance of degradation paths of linear alcohols by imidogen with the aid of simulation by quantum mechanical (QM) methods. To this end, we combine broad mechanistic and kinetic results to get more accurate information and to have a deeper insight into the behavior of the designed reactions. Thus, the main and necessary reaction pathways are explored by well-behaved QM methods for complete elucidation of the studying gaseous reactions. Moreover, the potential energy surfaces as a main factor are computed for easier judging of the most probable pathways in the simulated reactions. Our attempt to find the occurrence of the considered reactions in the atmospheric conditions is completed by precisely evaluating the rate constants of all elementary reactions. All of the computed bimolecular rate constants have a positive dependency on both temperature and pressure. The kinetic results show that H-abstraction from the α carbon is dominant relative to the other sites. Finally, by the results of this study, we conclude that at moderate temperatures and pressures primary alcohols can degrade with imidogen, so they can get atmospheric relevance.