Article
Spectroscopic and Structural Signature of the CH--O H-Bond
Chemistry and Biochemistry Faculty Publications
(2008)
Abstract
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.
Keywords
- spectroscopic,
- structural,
- signature,
- CH,
- O,
- hydrogen bond
Disciplines
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