An article with the results of quantum-chemical calculations was published in the journal Nature Communications (Q1). Associate Professor of the Physical Faculty of TSU Rashid Valiev, together with colleagues from Finland, explained the oxidation processes of terpene molecules in ozonolysis reactions. This made it possible to detect new ways of aerosol formation, which negatively affect climate and environmental environment. Sources of terpenes who studied physicists - coniferous forests.
"We conducted multi-referential quantum-chemical calculations and found out that previously known information about Ozonolysis of Terpene molecules were not very true. Our calculations have shown that the values of the activation barriers for different paths of the reaction differ significantly from those that were previously expected, and the reactions themselves go more difficult, "says one of the authors of the study of Rashid Valiev. - Thus, using experimental and theoretical methods, we were able to correctly compare the different ways of the ozonolysis reaction and explained in the phased stage of formation of products of this reaction. "
Terrades are an important class of volatile organic compounds and, according to recent studies, can very quickly turn into aerosols with low volatility. However, the mechanism of this transformation was able to understand only after the calculations of the Scientific group of Valiev. Scientists have proven that excessive energy from the initial reaction of the ozonolysis of terpenes may lead to the emergence of new intermediate oxidation products without steric deformation, this allows you to quickly form products containing up to eight oxygen atoms.
Terpenes are involved in the formation of so-called secondary aerosol particles, which are created mainly in the interaction of hydrocarbons with various oxidizing agents. Such particles are very dangerous for people and animals, as deeply penetrate into the lungs. In addition, they reflect the sun's rays in the infrared range and thereby associated with climatic problems. Therefore, the study of the mechanisms for the formation of these particles is an important task for atmospheric chemistry and physics.
As Rashid Valiyev added, contamination with aerosol particles annually leads to death 2.9 million people are an order of magnitude greater than as a result of armed conflicts. Primary aerosol particles, such as dust, are dominated in the total mass of the atmospheric aerosol. But the overwhelming majority of submicron aerosol particles responsible for most of the mortality due to air pollution are precisely secondary. The next stage of the work of the international scientific team will be an explanation of the chemistry of iodine in the context of ozone.
Source: Naked Science