This work is concerned with a study of the effect caused by different substituents (-H, -F, -Cl, -Br, -OH, =O, -NH2, -NO2, -CH3, -Mg, -Li, -Na, -SH e -O-CH3) over the covalent/ionic character of bonds in molecules derived from methane, emphasizing the C-H bond. Moreover, the variation in intra and interatomic contributions to the energy of those bonds must be evaluated here. The Gaussian 09 package will be used to perform the electronic structure calculations. Hereafter, the atomic properties will be determined using the Quantum Theory of Atoms in Molecules (QTAIM) formalism, whereas the Interacting Quantum Atoms Analysis (IQA) will be used in the partitioning of bonding energies. Hence, the electronic density analysis will be carried out with the AIMALL program in order to obtain the QTAIM and IQA parameters.
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