Diols under Investigation: Benchmarking their Monomers, Dimers and Chirality Recognition

Abstract

Additionally, I would like to thank the institutes workshops for always helping out with any issues that came up. Here, I would like to especially thank Reinhard Hildebrandt and Mike Zippert of the mechanical workshop. The former helped to design a custom heat-exchanger and the latter helped with the acquisition of new pressure regulators. Furthermore, I would also like to thank Rainer Oswald for helping out when problems arose with the Chemie-Cluster and making quantum-chemistry programs available as modules. Thanks also go to Stefan Grimme who allowed for the use of the xTB and CREST programs on the Chemie-Cluster which have been developed by his group. Special thanks also goes to Laura N. Schiebel, for whom I had the pleasure to supervise her bachelor thesis. She also continued researching open questions of her bachelor project as a research assistant (Junior Bencher), funded by the DFG as part of the RTG. I would also like to thank her for proof-reading large parts of this work.Furthermore, I would like to thank the entire Suhm group for the great atmosphere, be it during conferences, table football games, group trips or game nights. I am also grateful I to Robert Medel for proof-reading the monomer chapter and providing computational data for tri-tert-butyl-methanol. Further thanks go to Maxim Gawrilow, Arman Nejad, Sophie Schweer and Taija Fischer for help and advise regarding experimental and nonexperimental work. Additionally, I would like to thank the entire Schnell Group for the warm welcome during my research stay in Hamburg.Last but not least, I would like to thank my family and friends for their support.

Weak hydrogen bonding to halogens and chirality communication in propanols: Raman and microwave spectroscopy benchmark theory

“…Parts of this work have previously been published in the PhD thesis of Beppo Hartwig. 120 This work was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) -389479699/GRK2455, OB 535/1-1, and 405832858 for computational resources. We greatly thank Dr Arman Nejad for the computation of the centrifugal distortion constants at the coupled cluster level.…”