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Issue 46, 2014
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Electrostatics determine vibrational frequency shifts in hydrogen bonded complexes

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Abstract

The red-shifts in the acetylenic C–H stretching vibration of C–H⋯X (X = O, N) hydrogen-bonded complexes increase with an increase in the basicity of the Lewis base. Analysis of various components of stabilization energy suggests that the observed red-shifts are correlated with the electrostatic component of the stabilization energy, while the dispersion modulates the stabilization energy.

Graphical abstract: Electrostatics determine vibrational frequency shifts in hydrogen bonded complexes

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Article information


Submitted
13 Oct 2014
Accepted
16 Oct 2014
First published
16 Oct 2014

Phys. Chem. Chem. Phys., 2014,16, 25247-25250
Article type
Communication

Electrostatics determine vibrational frequency shifts in hydrogen bonded complexes

A. Dey, S. I. Mondal, S. Sen, D. Ghosh and G. N. Patwari, Phys. Chem. Chem. Phys., 2014, 16, 25247
DOI: 10.1039/C4CP04617J

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