Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid--a combined crystallographic and spectroscopic study.
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, C(15)H(10)O(2)). 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.
Max-Planck-Institut für biophysikalische Chemie, Strukturdynamik (bio)chemischer Systeme, Am Fassberg 11, 37070 Göttingen, Germany. rmore@gwdg.de
René
R
Moré
Mirko
M
Scholz
Gehard
G
Busse
Lennart
L
Busse
Carsten
C
Paulmann
Martin
M
Tolkiehn
Simone
S
Techert
D000873:Anthracenes / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013696:Temperature; D014732:Vibration
D000873:Anthracenes; C010030:9-anthroic acid