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Issue 16, 2013
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On the nature of unusual intensity changes in the infrared spectra of the enflurane⋯acetone complexes

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Abstract

Recently, the blue-shifting hydrogen bonded complexes between enflurane and acetone have been investigated [W. Zierkiewicz, B. Czarnik-Matusewicz and D. Michalska, J. Phys. Chem. A, 2011, 115, 11362]. It has been shown that enflurane is a particularly interesting system due to its ability to form the blue-shifting C–H⋯O hydrogen bonded complexes accompanied by both a decrease and an increase of IR intensity of the corresponding ν(C–H) bands. In the current paper the origin of different intensity changes of the two C–H stretching vibrations in these complexes is elucidated based on solid quantitative grounds. The derivatives of the components of the dipole moment along the C–H stretching normal modes in the enflurane monomer and their changes upon complexation are discussed. Moreover, ten different exchange–correlation functionals were tested with regard to their performance in the prediction of IR intensity changes of the ν(C–H) stretching vibrations, in the title complexes.

Graphical abstract: On the nature of unusual intensity changes in the infrared spectra of the enflurane⋯acetone complexes

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Article information


Submitted
28 Jan 2013
Accepted
25 Feb 2013
First published
25 Feb 2013

Phys. Chem. Chem. Phys., 2013,15, 6001-6007
Article type
Paper

On the nature of unusual intensity changes in the infrared spectra of the enflurane⋯acetone complexes

W. Zierkiewicz, R. Zaleśny and P. Hobza, Phys. Chem. Chem. Phys., 2013, 15, 6001
DOI: 10.1039/C3CP50385B

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