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

by Beppo Hartwig
Doctoral thesis
Date of Examination:2022-11-17
Date of issue:2022-12-14
Advisor:Prof. Dr. Martin A. Suhm
Referee:Prof. Dr. Martin A. Suhm
Referee:Prof. Dr. Ricardo A. Mata
Referee:Prof. Dr. Daniel Obenchain
Referee:PD Dr. Oliver Bünermann
Referee:Prof. Dr. Anna Krawczuk
Referee:Dr. Tim Schäfer
Persistent Address: http://dx.doi.org/10.53846/goediss-9628

 

 

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Abstract

English

A large variety of different 1-2,-diols are investigated with regards to their monomers, dimers and chirality recognition. Jet-Raman and microwave spectroscopy are used to spectrally characterise the systems. The results are compared with different quantum chemical methods and their performance is benchmarked. For the monomers, an empirical linear model is derived to predict OH stretching frequencies. Combining rotational and vibrational spectroscopy, it is attempted to link intramolecular hydrogen bond strength to the asymmetry parameter of the nuclear quadrupole coupling constants. In case of the dimers some systems were identified that exhibit energetic chirality recognition. Local energy decomposition revealed that dispersion plays a crucial role for chirality recognition. Experimental as well as theoretical data has been made available on GRO-Data (https://data.goettingen-research-online.de/dataverse/phd_hartwig).
Keywords: vibrational spectroscopy; rotational spectroscopy; hydrogen bonding; alcohols; diols; benchmarking; chirality recognition; Raman spectroscopy; dispersion; local energy decomposition; supersonic expansion
 
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