Accurate Experimental Electronic Properties of DL-Proline Monohydrate Obtained Within 1 Day
T. Koritsánszky,
R. Flaig,
D. Zobel,
H.-G. Krane,
W. Morgenroth,
P. Luger
*
A 1-day x-ray diffraction experiment on DL-proline
monohydrate was performed at 100 kelvin with synchrotron radiation and a charge-coupled device area detection technique. The accuracy of the
charge density distribution and of the related electronic properties
extracted from these data is comparable or even superior to the
accuracy obtained from a 6-week experiment on DL-aspartic acid with conventional x-ray diffraction methods. A data acquisition time of 1 day is comparable to the time needed for an ab initio calculation on the isolated molecules. This technique renders larger
molecular systems of biological importance accessible to charge density
experiments.
T. Koritsánszky, R. Flaig, D. Zobel, P. Luger, Institute for
Crystallography, Free University of Berlin, Takustrasse 6, 14195 Berlin, Germany.
H.-G. Krane, Institute for Mineralogy and Petrography, University of
Bonn, Poppelsdorfer Schloss, 53115 Bonn, Germany.
W. Morgenroth, Institute for Mineralogy and Petrography, University of
Hamburg, Grindelallee 48, 20146 Hamburg, Germany.
*
To whom correspondence should be addressed at
luger{at}chemie.fu-berlin.de
