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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 preference in furans: OH⋯π vs. OH⋯O.

Xiaotong Jiang1, Narcisse T Tsona1, Shanshan Tang1

  • 1Environment Research Institute, Shandong University, Shanda South Road 27, 250100, Shandong, China.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|October 14, 2017
PubMed
Summary

Researchers investigated hydrogen bonding in complexes of 2,2,2-trifluoroethanol (TFE) with furan and 2-methyl furan. TFE prefers bonding to the furan oxygen, forming stronger OH⋯O bonds, with methylation enhancing stability.

Keywords:
Docking preferenceHeteroaromatic compoundsHydrogen bondInfrared spectroscopyMolecular complexes

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Hydrogen bonding plays a crucial role in molecular interactions.
  • Understanding intermolecular forces is key in chemistry and materials science.
  • Furan derivatives are important in various chemical applications.

Purpose of the Study:

  • To investigate the docking preferences of hydrogen bonds in complexes involving 2,2,2-trifluoroethanol (TFE) and furan (Fu) or 2-methyl furan (MF).
  • To compare the strengths of OH⋯O and OH⋯π hydrogen bonds.
  • To elucidate the effect of ring methylation on hydrogen bond strength and complex stability.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Gas phase and matrix isolation Fourier Transform Infrared (FTIR) spectroscopies were utilized.
  • Analysis of geometric, thermodynamic, and vibrational frequency shift parameters.

Main Results:

  • DFT calculations indicate TFE preferentially docks onto the oxygen atom of the furan ring, favoring OH⋯O hydrogen bonds over OH⋯π interactions.
  • FTIR spectra confirmed the formation of hydrogen-bonded complexes through observed red shifts in OH-stretching vibrations.
  • The TFE-MF complex demonstrated greater stability than the TFE-Fu complex, attributed to enhanced furan activity from ring methylation.

Conclusions:

  • The study clarifies docking preferences in heteroaromatic systems, highlighting the dominance of OH⋯O interactions.
  • Methylation of the furan ring significantly strengthens the OH⋯O hydrogen bond and increases complex stability.
  • Findings contribute to understanding intermolecular interactions involving electron-deficient atoms and π systems.