Wandtke, Claudia Manuela

English

Three new applications of the Invariom database have been 
developed and discussed. All applications are in the field of 
chemical crystallography or molecular modeling.

As prerequisite, the invariom database itself was completely 
renewed and expanded.  Due to a more extensive basis set, the 
new database also allowed homogeneous treatment of structures 
that contain coordination compounds with 3d-metals. Aspherical 
scattering factors for complexes were specifically tailored by an 
invariom-like approach, which allowed identification of the correct 
metal atom from X-ray diffraction data. 

In further projects, new properties transferable via invariom 
classification were introduced. First, fits of atomic point charges to 
the electrostatic potentials deduced from molecular wave functions 
built the basis for invariom point charges. Those charges were 
validated against different theoretically obtained potentials and 
compared to results from charge-density refinements. 

Second, the addition of bond-oriented deformation density for 
modeling of aspherical atomic electron density distributions with 
Shelxl, transferable from the invariom database, was prepared for 
future application in form of a pilot study. 
  
Overall, new applications of the invariom database were developed, 
interesting cases were studied by special invariom treatment and a 
basis for better access to the improved modeling by aspherical 
scattering factors was provided

Georg-August-University Göttingen

New Applications of the Invariom Database

https://ediss.uni-goettingen.de/bitstream/11858/00-1735-0000-0023-3DF5-F/1/CMWandtke_Diss_NewApplicationsOfTheInvariomDatabase.pdf

New Applications of the Invariom Database

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Georg-August-University Göttingen