AGOA METHODOLOGY: MODELING THE HYDRATION CLUSTERS FOR THE AZIRIDINE center dot center dot center dot HYDROFLUORIC COMPLEX.

作者：Oliveira Boaz G^*; Araujo Regiane C M U; Carvalho Antonio B; Ramos Mozart N

来源：Quimica Nova, 2009, 32(5): 1184-U117.

• hydrogen complexes
• aziridine
• AGOA

AGOA METHODOLOGY: MODELING THE HYDRATION CLUSTERS FOR THE AZIRIDINE center dot center dot center dot HYDROFLUORIC COMPLEX. We present a theoretical study of solvent effect on C2H5N center dot center dot center dot HF hydrogen-bonded complex through the application of the AGOA methodology. By using the TIP4P model to orientate the configuration of water molecules, the hydration clusters generated by AGOA were obtained through the analysis of the molecular electrostatic potential ( MEP) of solute (C2H5N center dot center dot center dot HF). Thereby, it was calculated the hydration energies on positive and negative MEP fields, which are maxima (PEMmax) and minima (PEMmin) when represent the -CH2-methylene groups and hydrofluoric acid, respectively. By taking into account the higher and lower hydration energy values of -370.6 kJ mol(-1) and -74.3 kJ mol(-1) for PEMmax and PEMmin of the C2H5N center dot center dot center dot HF, our analysis shows that these results corroborate the open ring reaction of aziridine, in which the preferential attack of water molecules occurs at the methylene groups of this heterocyclic.

• 出版日期2009