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A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
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Hydrogen bond docking site competition in methyl esters.

Hailiang Zhao1, Shanshan Tang1, Lin Du1

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Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|March 30, 2017
PubMed
Summary

The study investigated hydrogen bonds between 2,2,2-trifluoroethanol (TFE) and methyl esters. Methyl acetate formed the strongest hydrogen bond, while methyl trifluoroacetate showed the weakest due to CF3 substitution.

Keywords:
AIMFTIRHydrogen bondLMO-EDA analysisRed shift

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Area of Science:

  • Physical Chemistry
  • Supramolecular Chemistry
  • Spectroscopy

Background:

  • Hydrogen bonding plays a crucial role in molecular interactions and material properties.
  • Understanding intermolecular forces in gas-phase complexes provides fundamental insights into chemical bonding.

Purpose of the Study:

  • To investigate the nature and strength of OH⋯O hydrogen bonds in gas-phase 2,2,2-trifluoroethanol (TFE) complexes with methyl formate (MF), methyl acetate (MA), and methyl trifluoroacetate (MTFA).
  • To determine the influence of different methyl ester structures on hydrogen bond strength and complex stability.

Main Methods:

  • Fourier Transform Infrared (FTIR) spectroscopy was employed to study the vibrational properties of the complexes.
  • Density Functional Theory (DFT) calculations were used to model the structures, predict spectral shifts, and calculate interaction energies.
  • Topological analysis and localized molecular orbital energy decomposition analysis were applied to characterize the interactions.

Main Results:

  • A dominant intermolecular hydrogen bond was observed between the TFE hydroxyl group and either the carbonyl or ester oxygen of the methyl esters.
  • The hydrogen bond strength, indicated by OH-stretching red shifts, followed the order: TFE-MA (119 cm⁻¹) > TFE-MF (93 cm⁻¹) > TFE-MTFA (44 cm⁻¹).
  • Gibbs free energies of formation were determined: TFE-MA (1.5 kJmol⁻¹), TFE-MF (4.5 kJmol⁻¹), and TFE-MTFA (8.6 kJmol⁻¹).

Conclusions:

  • The CF3 substitution in MTFA significantly weakens the hydrogen bond compared to MF and MA.
  • The replacement of a hydrogen atom with a methyl group in methyl esters only slightly increases hydrogen bond strength.
  • The study elucidates the structure-property relationships in TFE-methyl ester complexes, highlighting the impact of substituent effects on hydrogen bonding.