AGOA methodology: modeling the hydration clusters for the aziridine···hydrofluoric complex

Química Nova

Araújo, Regiane C. M. U.¹  Universidade Federal da Paraíba, João Pessoa, Brasil¹  Oliveira, Boaz G.¹  Ramos, Mozart N.¹  Universidade Federal de Pernambuco, Recife, Brasil¹  Carvalho, Antônio B.¹ 

关键词: hydrogen complexes;    aziridine;    AGOA.;   

DOI  :  10.1590/S0100-40422009000500019

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

We present a theoretical study of solvent effect on C2H5N···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···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···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.

【 授权许可】

Unknown