Hydrogen bonding in alcohol–ethylene oxide and alcohol–ethylene sulfide complexes
作者： Shanshan Tang , Hailiang Zhao , Lin Du
DOI: 10.1039/C6RA16205C
关键词:
摘要: The hydrogen bonds involving sulfur are generally regarded as weak in comparison with conventional ones. O–H⋯O and O–H⋯S the alcohol–ethylene oxide (EO) sulfide (ES) complexes gas phase have been investigated by FTIR spectroscopy. Three alcohols, methanol (MeOH), ethanol (EtOH) 2,2,2-trifluoroethanol (TFE) were used bond donors, comparable OH-stretching red shifts observed for EO ES acceptors. DFT calculations to determine stable structures interaction energies of complexes. equilibrium constant complex formation was determined from experimental integrated absorbance computational IR intensity transition band complex. effect CF3 substitution on strength alcohol–EO/ES molecular TFE form much stronger than MeOH EtOH Atoms-in-molecules (AIM) analysis revealed that several interactions present In addition, localized orbital-energy decomposition (LMO-EDA) implemented analyze intermolecular interactions. found be similar strength, basis geometric parameters, binding AIM analysis.
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