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Issue 29, 2012
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Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid—a combined crystallographic and spectroscopic study

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Abstract

We compare results from single crystal X-ray diffraction and FTIR spectroscopy to elucidate the nature of hydrogen bonding in β-9-anthracene carboxylic acid (β-9AC, C15H10O2). The crystallographic studies indicate a disorder for the protons in the cyclic hydrogen bond. This disorder allows the determination of the energy difference between two proton sites along the hydrogen bond. The temperature dependent Fourier transform infrared spectroscopy (FTIR) underpins the crystallographic results. The combination of both methods allows the estimation of a one-dimensional potential curve describing the OH-stretching motion. The dynamical properties of the proton transfer along the hydrogen bond are extracted from this potential. The work presented here has profound implication on future studies of photochemical dynamics of crystalline β-9AC, which can deliver a deeper understanding of the mechanism of photochemical driven molecular machines and the optical and electronic properties of molecular organic semiconductors.

Graphical abstract: Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid—a combined crystallographic and spectroscopic study

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Publication details

The article was received on 21 Jan 2012, accepted on 18 May 2012 and first published on 18 May 2012


Article type: Paper
DOI: 10.1039/C2CP40216E
Citation: Phys. Chem. Chem. Phys., 2012,14, 10187-10195
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    Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid—a combined crystallographic and spectroscopic study

    R. Moré, M. Scholz, G. Busse, L. Busse, C. Paulmann, M. Tolkiehn and S. Techert, Phys. Chem. Chem. Phys., 2012, 14, 10187
    DOI: 10.1039/C2CP40216E

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