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Spectroscopic and Structural Signature of the CH--O H-Bond
Chemistry and Biochemistry Faculty Publications (2008)
  • Steve Scheiner, Utah State University
  • T. Kar

It has been observed that the vibrational stretching frequency of a C−H covalent bond commonly shifts to the blue and suffers intensity loss, when the CH engages in a hydrogen bond. However, the shift does not always occur in this direction, and there are cases when a CH blue shift may be present even in the absence of a CH···O interaction. Ab initio quantum calculations are used to analyze the structure, and vibrational and NMR spectra of small model systems containing both conventional and CH···O H-bonds, and thereby identify patterns that unambiguously signal the presence of a CH···O interaction.

  • spectroscopic,
  • structural,
  • signature,
  • CH,
  • O,
  • hydrogen bond
Publication Date
January 1, 2008
Citation Information
Spectroscopic and Structural Signature of the CH--O H-Bond S. Scheiner, T. Kar J. Phys. Chem. A 2008 112 11854-11860