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  Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid - A combined crystallographic and spectroscopic study.

More, R., Scholz, M., Busse, G., Busse, L., Paulmann, C., Tolkien, M., et al. (2012). Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid - A combined crystallographic and spectroscopic study. Physical Chemistry Chemical Physics, 14(29), 10187-10195. doi:10.1039/c2cp40216e.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-000F-A0E6-4 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0028-4216-E
Genre: Journal Article

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More, R.1, Author              
Scholz, M.1, Author              
Busse, G.1, Author              
Busse, L., Author
Paulmann, C., Author
Tolkien, M., Author
Techert, S.1, Author              
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1Research Group of Structural Dynamics of (Bio)Chemical Systems, MPI for biophysical chemistry, Max Planck Society, ou_578564              

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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.

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Language(s): eng - English
 Dates: 2012-05-182012-08-07
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1039/c2cp40216e
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Title: Physical Chemistry Chemical Physics
Source Genre: Journal
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Pages: - Volume / Issue: 14 (29) Sequence Number: - Start / End Page: 10187 - 10195 Identifier: -