Spectroscopic and Structural Signature of the CH--O H-Bond

Document Type

Article

Journal/Book Title

Journal of Phycology

Publication Date

2008

Publisher

American Chemical Society

Volume

112

Issue

46

First Page

11854

Last Page

11860

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.

Comments

Originally published by American Chemical Society in the Journal of Physical Chemistry.

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