Single Crystal X-Ray Diffractometer

• Subject Area: Molecular Chemistry
• Term: Funded in 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 507807574

The Faculty of Chemistry and Chemical Biology (CCB) at TU Dortmund University can only access two single crystal X-ray diffractometers (SC-XRD) for free structure determination - as well as another SC-XRD in an S1 area for protein determination - which cannot cover the demand due to the new appointments and establishment of junior research groups in the Institutes of Inorganic and Organic Chemistry over the past 3 years. This large-scale equipment application therefore serves to procure an additional SC-XRD for identifying the three-dimensional connectivity, high-resolution electron density determination and establishing structure-property relationships of photoactive metal complexes, stimulus-responsive cage and framework compounds, natural products as well as their intermediates, and organic materials. An important aspect of this method, which is now regarded as a high-throughput standard analysis, is the possibility of determining the configuration of chiral systems beyond doubt, which is reflected in many ways in the current research and planned thematic development of the faculty. Another condition for a complementary large-scale equipment acquisition in line with the official development plan of the faculty is pressure-dependent X-ray diffraction, which can be used to link structural changes due to mechanical influence with properties such as luminescence behaviour, linear/non-linear optical phenomena, guest-host interactions, gas sorption and phase transitions. Due to the serial nature of these measurements, they are time-consuming and require the existing diffractometers to be modified to accommodate a diamond anvil cell. Moreover, the best possible quality of the high-pressure X-ray diffraction data can only be guaranteed if an Ag source is used; however, the existing devices use Cu and Mo sources. The research of the participating groups also requires temperature-dependent diffractometry >400K, which also cannot be realised with the existing equipment. In summary, there is no high quality method on site to quantify pressure and temperature dependent effects in terms of structural parameters. The breadth of the above-mentioned application areas and compound classes requires highly brilliant X-ray sources of the wavelengths CuK-alpha for light atoms and AgK-alpha for metal complexes and high-pressure measurements in combination with a noise-free detector. In addition, temperature-dependent measurements up to at least 500K should be possible. This equipment would provide a significant complementary expansion of the existing structural analytics, opens up new research perspectives and represents an important step in the implementation of the CCB faculty's development plan.

• DFG Programme: Major Research Instrumentation
• Major Instrumentation: Einkristall-Röntgendiffraktometer
• Instrumentation Group: 4010 Einkristall-Diffraktometer
• Applicant Institution: Technische Universität Dortmund
• Leader: Professor Dr. Andreas Steffen