Exploration of ternary equilibrium phase diagrams for systems consisting of resolution agents and chiral components; structural elucidation of new diastereomeric salts; b
témavezető: Madarász János
helyszín (magyar oldal): BME Szervetlen és Analitikai Kémia Tanszék helyszín rövidítés: BME
A kutatási téma leírása:
Racemic compounds or 1:1 molar mixture of enantiomers usually can be resolved through preferred formation of a solid diastereomeric derivatives of a enantiomer and a chiral reagent, as a common salt, co-crystal, or in other forms. During such successful resolution trials, a sufficient amount of experimental analytical information can be gathered, including the preliminary known analytical data of the enantiomers (being in mirroring structural relation), diastereoisomer derivatives, and about their mixing behaviour in solid phase (which can be classified as eutectic crystal mixture, racemic compound or solid solution ie. mixed crystal). Combination with the chiral reagent results formally in one ternary (but usually into multi-component) system, whose solid-liquid equilibrium phase diagram can be established, usually compiling it from the corresponding ternary subdiagrams.
The task of the PhD student is the exploration and calculation of such binary and ternary melting phase diagrams of the possible (sub)systems of racemic substances and the applied resolving agents. Special emphasis is given to the occurring new crystalline (usually diastereomeric) phases, which are to be explored by comparison based on experimental and literature analytical data usually obtained by FTIR spectroscopy, methods of powder and single crystal X-ray diffraction, and differencial scanning calorimetry (DSC). Especially, the combination of phase analysis and the corresponding value of melting points and entalphy of fusion could help in reliable establishment of the phase diagrams. The indexing of the powder XRD patterns of some new pure diastereomeric salts or co-crystals into a suitable space group, and trials of finding crystallographic unit cell of their crystal lattice and molecular conformation (by DASH) can be also a possible challenging task. The obtained results should be published in peer reviewed scientific journals in English.
felvehető hallgatók száma: 1
Jelentkezési határidő: 2018-05-22
2024. IV. 17. ODT ülés Az ODT következő ülésére 2024. június 14-én, pénteken 10.00 órakor kerül sor a Semmelweis Egyetem Szenátusi termében (Bp. Üllői út 26. I. emelet).
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