Investigation of vibrational dynamics in alcohol-acid complexes and of monohydrates via FTIR and Raman spectroscopy

by Sophie Marleen Schweer
Doctoral thesis
Date of Examination:2024-05-13
Date of issue:2024-08-27
Advisor:Prof. Dr. Martin A. Suhm
Referee:Prof. Dr. Martin A. Suhm
Referee:Prof. Dr. Daniel Obenchain
Persistent Address: http://dx.doi.org/10.53846/goediss-10701

 

 

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Abstract

English

The vibrational dynamics of complexes between carboxylic acids with alcohols is investigated using Raman and FTIR jet spectroscopy combined with quantum chemical calculations. These complexes bind via intermolecular interactions and build a double hydrogen bonded cyclic structure. Within these complexes, different dynamics are ongoing, e.g. couplings with dark states or a nearly degenerate double proton transfer between the constituents within the cyclic hydrogen-bonded 1:1 complex. Because of the nature of the substrates, it is possible that esterification takes place and monohydrate formation occurs. Therefore, monohydrates of some of the corresponding esters were investigated. As a result, the presence of the ester was confirmed, but only in the case of methanol combined with formic acid. In general, monohydrated complexes are of great interest for benchmarking purposes. Some additional monohydrates, which were investigated within this work, were part of the HyDRA (hydrate donor red shift anticipation) blind challenge.
Keywords: benchmarking; vibrational spectroscopy; hydrogen bonding; intermolecular interactions; supersonic jet expansions; quantum chemical calculations; FTIR spectroscopy; Raman spectroscopy; formic acid; Hydrates
 
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