Abstract
We present a computational investigation of the catalytic activity of the water molecules or acidic zeolite in the oxidation of bromomethanol, coming from the degradation of brominated organic compounds in the natural environment. The role of the water in this mechanism has been established using MP2(full)/6-311++G(3df, 2p) level of theory. Energetic results were further refined by CCSD(T) calculations, using optimized geometric parameters of the MP2 level. The computational investigation shows clearly the dramatic reduction of the activation energy of the oxidation to formaldehyde that occurs when explicit coordination of water molecules is taken into account. Further investigation of the degradation mechanism has been carried out by considering the oxidation reaction as taking place on acidic zeolite surface, with the help of the hybrid (QM/MM) approximation and specifically the two-layered, ONIOM2 methodology at the (MP2(full)/6-31G∗:UFF) and (M06-2X/6-311++G(3df, 2p):UFF) levels of theory.
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