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This thesis investigates a range of experimental and computational
approaches for the discovery of solid forms. Furthermore, we gain,
as readers, a better understanding of the key factors underpinning
solid-structure and diversity. A major part of this thesis
highlights experimental work carried out on two structurally very
similar compounds. Another important section involves looking at
the influence of small changes in structure and substituents on
solid-structure and diversity using computational tools including
crystal structure prediction, PIXEL calculations, Xpac, Mercury and
statistical modeling tools. In addition, the author presents a fast
validated method for solid-state form screening using Raman
microscopy on multi-well plates to explore the experimental
crystallization space. This thesis illustrates an inexpensive,
practical and accurate way to predict the crystallizability of
organic compounds based on molecular structure alone, and
additionally highlights the molecular factors that inhibit or
promote crystallization.
This thesis investigates a range of experimental and computational
approaches for the discovery of solid forms. Furthermore, we gain,
as readers, a better understanding of the key factors underpinning
solid-structure and diversity. A major part of this thesis
highlights experimental work carried out on two structurally very
similar compounds. Another important section involves looking at
the influence of small changes in structure and substituents on
solid-structure and diversity using computational tools including
crystal structure prediction, PIXEL calculations, Xpac, Mercury and
statistical modeling tools. In addition, the author presents a fast
validated method for solid-state form screening using Raman
microscopy on multi-well plates to explore the experimental
crystallization space. This thesis illustrates an inexpensive,
practical and accurate way to predict the crystallizability of
organic compounds based on molecular structure alone, and
additionally highlights the molecular factors that inhibit or
promote crystallization.
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