In search of OH–π interactions between 1-methylimidazole and water using a combined computational quantum chemistry and ATR-FTIR spectroscopy approach

摘要: Abstract To determine if OH–π interactions occur between 1-methylimidazole (1-MI) and water, the density functional theory methods (DFT) B3LYP M05-2X, ab initio MP2 method calculated vibrational frequencies energies of explicitly hydrated models 1-MI. The comparison B3LYP/6-311++G(d,p) energy-minimized for 1-MI·2H 2 O model showed better correlation with aqueous-phase ATR-FTIR data than results obtained M05-2X levels other amounts hydration. Moreover, no evidence but HO–H⋯N H-bonds. However, 1-MI·4H 1-MI·8H models, energy minimized interactions. Systematic re-minimization calculations all 1-MI indicated that predicted structures were less thermodynamically favorable those using B3LYP. These suggest are erroneously predicting interactions, while is H-bonds consistent experimental data.