Prediction of molecular alignment of small molecules dissolved in organic, dilute liquid crystalline phases

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There is great interest in understanding the alignment process of small molecules dissolved in organic solvents and weakly aligned by the presence of a dilute liquid crystalline phase, as weak alignment allows the measurement of residual dipolar couplings that are highly important for the determination of the relative and absolute configuration of organic molecules. The aim of this project is to obtain insight into the mechanism of partial alignment of organic molecules in dilute liquid crystalline phases and to develop a method for the prediction of the corresponding alignment tensor from the 3D structure of the molecule and the aligning particles. In addition, we aim to establish internal alignment through non-covalent paramagnetic tags as a viable alternative to measure residual dipolar couplings in small molecules and to obtain access to pseudo-contact shifts for configurational and conformational analysis. For more efficient measurement of residual dipolar couplings and pseudo-contact shifts, fast-acquisition schemes such as non-uniform sampling will be implemented and further developed.