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Atoms participate in a chemical bond formation to acquire a completed valence-shell electron configuration similar to that of the noble gas nearest to it in atomic number. Ionic, covalent, and metallic bonds are some of the important types of chemical bonds. Bond energy and bond length determine the strength of a chemical bond.
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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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One-bond

Timothy Tetrault1, Reagan J Meredith1, Mi-Kyung Yoon1,2

  • 1Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, IN 46556-5670, USA. aseriann@nd.edu.

Physical Chemistry Chemical Physics : PCCP
|June 5, 2023
PubMed
Summary

Density functional theory (DFT) calculations of one-bond 13C-13C spin-coupling constants (1JCC) in saccharides showed good qualitative agreement but were quantitatively inaccurate. Improvements are needed for reliable use in MA'AT analysis.

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Area of Science:

  • Carbohydrate Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Methyl aldohexopyranosides were studied to assess the accuracy of DFT calculations for spin-coupling constants.
  • Accurate calculation of these constants is crucial for advanced analytical methods like MA'AT analysis.

Purpose of the Study:

  • To evaluate the accuracy of various DFT models in calculating one-bond 13C-13C spin-coupling constants (1JCC) in crystalline saccharides.
  • To determine if current DFT methods provide sufficient accuracy for 1JCC values to be used in MA'AT analysis.

Main Methods:

  • Synthesized and crystallized 13C-labeled methyl aldohexopyranosides.
  • Measured experimental 1JCC values using solid-state 13C NMR spectroscopy.
  • Calculated 1JCC values using five different DFT models and compared them to experimental data.

Main Results:

  • All tested DFT models provided qualitatively good agreement with experimental 1JCC values.
  • Calculated 1JCC values were consistently overestimated by an average of 4-5% compared to experimental values.
  • Quantitative accuracy was not achieved across any of the DFT models evaluated.

Conclusions:

  • Current DFT calculations, while qualitatively useful, lack the quantitative accuracy needed for direct application in MA'AT analysis of saccharides.
  • Further advancements in DFT methodologies are required to improve the reliability of calculated 1JCC values for structural analysis.
  • The study highlights limitations in applying computational methods to complex carbohydrate structures for detailed molecular analysis.