Estudi de l’energia de deformació i el seu ús en l’anàlisi de reaccions

Abstract

In chemistry, there are different ways to classify chemical reactions, like if they are endothermic or exothermic, spontaneous or non spontaneous, organic or inorganic and others. There are a lot of ways to classify reactions that have not been studied in detail. In this case, we want to study a new way to classify chemical reactions taking profit that reaction energy can be divided in two components, interaction and deformation. These energies can be separated in other specific components. Using these specific components, we can analyze, for example, the orbital interaction or the Pauli repulsive interaction. To obtain the different components, there are some methods like energy decomposition analysis, EDA. But we haven’t a way to obtain deformation specific components. So, our objective is search if we can classify chemical reactions using only the deformation energies and its components to study more accurately the reactions. First, we have studied some model cases, like bond dissociation, angle distortion or dihedral distortion. Then, using those models, we have studied reactions with happens more than a single distortion. After the calculations, we see that decompose deformation energy in its components give us interesting information to analyze chemical reactions. When in a reaction there are different process, we can relate it with model cases, although more complicated is the reaction, more difficult to relate with model cases