Title

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

DOI

10.1021/jp806984g

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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