TY - JOUR
T1 - Atomic volumes and charges in a system with a strong hydrogen bond
T2 - L-tryptophan formic acid
AU - Scheins, S.
AU - Dittrich, B.
AU - Messerschmidt, M.
AU - Paulmann, C.
AU - Luger, P.
PY - 2004/4
Y1 - 2004/4
N2 - A high-resolution X-ray diffraction data set was collected within 48 h at 100 K with synchrotron radiation and area detection. A full topological analysis was applied to the resulting electron-density model. This analysis was followed by a Bader partitioning making use of the zero-flux surfaces of the electron-density gradient vector field. The atomic and bonding properties obtained were compared with the results of previous experimental studies, and with theoretical calculations for the title complex and free tryptophan as reported in the literature. The agreement between experiment and theory is similar to the agreement between different theoretical calculations. There is no charge transfer via the strong hydrogen bond; however, its strength is indicated by the very small atomic volume of the H atom involved.
AB - A high-resolution X-ray diffraction data set was collected within 48 h at 100 K with synchrotron radiation and area detection. A full topological analysis was applied to the resulting electron-density model. This analysis was followed by a Bader partitioning making use of the zero-flux surfaces of the electron-density gradient vector field. The atomic and bonding properties obtained were compared with the results of previous experimental studies, and with theoretical calculations for the title complex and free tryptophan as reported in the literature. The agreement between experiment and theory is similar to the agreement between different theoretical calculations. There is no charge transfer via the strong hydrogen bond; however, its strength is indicated by the very small atomic volume of the H atom involved.
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U2 - 10.1107/S0108768104001739
DO - 10.1107/S0108768104001739
M3 - Article
C2 - 15017091
AN - SCOPUS:6344250856
SN - 0108-7681
VL - 60
SP - 184
EP - 190
JO - Acta Crystallographica Section B: Structural Science
JF - Acta Crystallographica Section B: Structural Science
IS - 2
ER -