Paper Title
THEORETICAL STUDY OF REACTION MECHANISMS

Abstract
Knowing the molecular orbitals of a molecule allows us to know its electronic structure and predict its geometry. Another goal of molecular orbital theory is to understand chemical reactivity, that is, how easily a molecule changes or reacts with other molecules. Ideally, knowing the mechanism of a reaction means knowing the exact positions of all the atoms, all the molecules involved, from the start to the end of the reaction. The study of the defined reaction mechanism is extremely complex, and there are only a few very simple reactions whose mechanism can be said to be known. Activation of a C-H bond by a transition metal is a reaction in which a C-H bond is broken in the presence of a transition metal thus forming a reactive species [1]. This reaction is an important transformation in organometallic chemistry [2]. The expression is most often limited to the designation of reactions involving organometallic complexes and which proceed by the coordination of a hydrocarbon in the internal sphere of the metal, either by an "alkane, alkene or alkyne" intermediate, or as a transition state leading to an intermediate "MC". This definition also includes the fact that, during the breaking of the C-H bond, the hydrocarbon species remains associated with the internal sphere under the influence of the metal. Many efforts have been made to designate new synthetic reagents and catalysts in this field. One of the main interests in the development of this research is the idea that C-H activation could allow the conversion of inexpensive alkanes available in large quantities into functionalized compounds of higher added value. Keywords - IRC, bimetallic complexes, organometallic compounds, dft