| dc.contributor.advisor | Sheldrick, George M. Prof. Dr. | |
| dc.contributor.author | Wandtke, Claudia Manuela | |
| dc.date.accessioned | 2017-03-29T11:26:49Z | |
| dc.date.available | 2017-03-29T11:26:49Z | |
| dc.date.issued | 2017-03-29 | |
| dc.identifier.uri | http://hdl.handle.net/11858/00-1735-0000-0023-3DF5-F | |
| dc.identifier.uri | http://dx.doi.org/10.53846/goediss-6215 | |
| dc.language.iso | eng | de |
| dc.publisher | Niedersächsische Staats- und Universitätsbibliothek Göttingen | de |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | |
| dc.subject.ddc | 540 | de |
| dc.title | New Applications of the Invariom Database | de |
| dc.type | doctoralThesis | de |
| dc.contributor.referee | Sheldrick, George M. Prof. | |
| dc.date.examination | 2016-12-12 | |
| dc.description.abstracteng | 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. | de |
| dc.contributor.coReferee | Dittrich, Birger PD Dr. | |
| dc.subject.eng | deformation density | de |
| dc.subject.eng | charge density | de |
| dc.subject.eng | atomic charges | de |
| dc.subject.eng | invariom | de |
| dc.subject.eng | invariom database | de |
| dc.subject.eng | small-molecule crystallography | de |
| dc.subject.eng | X-ray crystallography | de |
| dc.identifier.urn | urn:nbn:de:gbv:7-11858/00-1735-0000-0023-3DF5-F-7 | |
| dc.affiliation.institute | Fakultät für Chemie | de |
| dc.subject.gokfull | Chemie (PPN62138352X) | de |
| dc.identifier.ppn | 883570904 | |