Summary:
This dissertation present the results obtained from ab-initio theoretical
calculations performed in order to investigate the structure and stability of
adducts formed during the reaction of chlorine and fluorine atoms (F, Cl) with
a series of halogenated methane compounds (CH3I, CH3Br, CH3Cl, CH3F, CH2FI,
CHF2I, CF3I, CH2FBr, CHF2Br, CF3Br, CH2I2, CH2Br2, CH2Cl2, CH2ClBr, CH2ClI,
CH2BrI, CHCl3). Adducts between heavier halogen atoms (Br, I) and the alkyl
halides CH3I, CH3Br, CH3Cl and CH3F were also studied.
In the first part, the theoretical concepts and methods of quantum chemistry
employed in this dissertation are discussed. In the second part, the
calculations are presented in detail for each kind of alkyl halide, and the
results are presented and discussed.
The results have shown that the stability of the adducts depends on the binding
location of the incoming halogen atom and the type of interactions. The
iodomethane CH3I and its derivatives form the most stable adducts, especially
with F and Cl atoms, in agreement with experimental evidence.
Keywords:
Adduct, Alkyl halide, Molecular structure, Binding energy, Stability
