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Inter- vs. Intra-Molecular Hydrogen Bond in Complexes of Nitrophthalic Acids with Pyridine.

Kinga JóźwiakAneta JezierskaJarosław Jan PanekAndrzej KochelAleksander Filarowski
Published in: International journal of molecular sciences (2023)
This study covers the analysis of isomeric forms of nitrophthalic acids with pyridine. This work dwells on the complementary experimental (X-ray, IR and Raman) and theoretical (Car-Parrinello Molecular Dynamics (CPMD) and Density Functional Theory (DFT)) studies of the obtained complexes. The conducted studies showed that steric repulsion between the nitro group in ortho-position and the carboxyl group causes significant isomeric changes. Modeling of the nitrophthalic acid-pyridine complex yielded a short strong intramolecular hydrogen bond (SSHB). The transition energy from the isomeric form with an intermolecular hydrogen bond to the isomeric form with an intramolecular hydrogen bond was estimated.
Keyphrases
  • density functional theory
  • molecular dynamics
  • visible light
  • high resolution
  • energy transfer
  • case control
  • magnetic resonance imaging
  • mass spectrometry
  • molecular dynamics simulations
  • molecular docking