The Role of Hydrogen Atoms and Thermal Displacement Parameters in Crystal Structure Refinement

by Jens Lübben
Doctoral thesis
Date of Examination:2017-03-10
Date of issue:2017-04-03
Advisor:Prof. Dr. George M. Sheldrick
Referee:Prof. George M. Sheldrick
Referee:PD Dr. Birger Dittrich
Persistent Address: http://dx.doi.org/10.53846/goediss-6235

 

 

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Abstract

English

This thesis investigates methods to analyze and predict the behavior of hydrogen atoms in crystal structures based on the limited data available from routine X-ray diffraction experiments. This is achieved by extracting critical information from neutron diffraction experiments and quantum chemical computations and using the information to calibrate and validate approximate methods relying solely on X-ray diffraction data. The methods are applied to a series of test structures and protocols to objectively establish the quality and accuracy of obtained structural models are presented.
Keywords: Crystallography
 
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