Radosław Kamiński

Physicochemical properties of hybrid organic-inorganic complexes via the charge density studies

Radosław Kamiński , UW
Supervisor: prof. Krzysztof Woźniak

Hybrid organic-inorganic complexes are very attractive due to their numerous possible applications in modern materials chemistry. They exhibit interesting physicochemical behaviour while being in the solid state. This includes, for example, thermoelectric properties, magnetic high-temperature phase transitions or mechanical properties. Additionally, developments of such new classes of materials can extend our knowledge in the field of so-called crystal engineering. Recently we have utilized the synthesis and crystallization of different hybrid compounds of transition metal halides with benzene derivatives. A mixing of respective metal halides (e.g. ZnCl₄, CoCl₄, CdBr₄) with acetylaniline in acidic conditions resulted in a whole set of new isostructural layered complexes. They all crystallize in the orthorhombic Cmca space group. Recently, we have collected high-resolution X-ray diffraction data sets for the cobalt (see figure below) and zinc complexes. In this contribution we present our preliminary charge density studies of the described systems, in terms of the Hansen-Coppens multipole model followed by QTAIM analysis and theoretical periodic computations. Our findings are extended with the recently measured (at 90 K and 120 K) indium complex which shows a structural and magnetic phase transition at 108 K.

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