Investigating the hydration and structural changes of molecular organic materials under high-pressure conditions

by Rubén Granero-García
Doctoral thesis
Date of Examination:2016-06-09
Date of issue:2016-11-18
Advisor:Dr. Francesca Fabbiani
Referee:Prof. Dr. Werner F. Kuhs
Referee:Prof. Dr. Ben Corry
Persistent Address: http://dx.doi.org/10.53846/goediss-5986

 

 

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Abstract

English

Hydrate formation is inherent to many organic molecules and yet our understanding of how the process takes places, as well as our ability to predict it, is limited. In order to provide an answer to these problems, more empirical knowledge is needed. High-pressure crystallisation and compression have proven to be reliable ways to access hydrates (and also other solvates and polymorphs) which cannot be obtained otherwise. Hence, in the present work high pressure has been used to produce new hydrates of known substances, whose structures have been determined by X-ray diffraction and further explored by molecular dynamics, with the intention of widening our knowledge on how hydrates form and transform. This work is divided into three sections: first, the structures of existing high-pressure hydrates have been studied in a systematic way searching for features common to all of them; second, several cyclodextrins have been studied under pressure, with an special emphasis on hydration in the solid state; and third, the high-pressure behaviour of tert-butylamine has been analysed, reporting new hydrates and deepening into the properties of the compressed anhydrate.
Keywords: Inclusion compounds; Hydrates; Molecular dynamics; Cyclodextrin; Butylamine; High pressure; Crystallisation; Crystallography
 
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