Spectroscopic and structural signature of the CH-O hydrogen bond.

Citation data:

The journal of physical chemistry. A, ISSN: 1520-5215, Vol: 112, Issue: 46, Page: 11854-60

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https://works.bepress.com/steve_scheiner/203; https://digitalcommons.usu.edu/chem_facpub/222
Scheiner, Steve; Kar, Tapas
American Chemical Society (ACS); American Chemical Society
Chemistry; spectroscopic; structural; signature; CH; O; hydrogen bond; Physical Chemistry
article description
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.