This is the range of topics addressed on Aug 31, 2018 as PhD dissertations addressing these topics were defended at UT Institute of Chemistry (lead partner of ECAC) by Sofja Tšepelevitš and Märt Lõkov.
Sofja Tšepelevitš (right on the photo) in her thesis titled Experimental studies and modeling of solute-solvent interactionsevaluated and developed approaches for modeling intermolecular interactions in solutions and the resulting macroscopic solute properties. The applicability of the COSMO-RS method to modeling hydrogen bonding in solution was evaluated. COSMO-RS was also evaluated for its ability to predict solvent-solvent extraction. An interesting and novel issue addressed in her work besides conventional structure based property prediction was the possibility to predict liquid-liquid partitioning of solutes with unknown structure.
The thesis of Märt Lõkov titled Basicity of some nitrogen, phosphorus and carbon bases in acetonitrile is focused on obtaining high-quality basicity data (pKa data) of bases of most diverse families and rationalizing their behavior and revealing structure-basicity relationships. Nitrogen bases (N-heterocycles), phosphorus bases (halogen-substituted phosphanes) and carbon bases (substituted pentafulvenes) were included in the work.
Congratulations to both of you!
The research of Sofja and Märt was carried out using the ECAC instrumentation.