Third Microsymposium of the "International Scholarship Program for Graduate Studies in Faculty of Chemistry, University of Warsaw - From simple molecules to nanostructured and bioactive materials" October 6 - 8th, 2011, Palace in Łochów, Poland
Chronicle
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Friday Oct. 7th
15:30 - 16:00 - Radosław Kamiński Experimental charge density and computational studies of organic-inorganic [ArBF3]- X+ compounds Boron-based hybrid compounds are very attractive due to their numerous applications in modern synthetic chemistry as well as in materials chemistry. On the course of my previous investigations I have previously shown that experimental charge density studies (combined with computations) can be successfully utilized to explain reactivity and behavior of arylboronic azaesters (Durka et al., 2010). Therefore, my further search for compounds which could serve as possible optical devices lead us to the hybrid organic-inorganic complexes of [ArBF3]- X+ type (Ar = aryl, X+ = positively charged organic or inorganic species). The fact that they have an aromatic easily substituted moiety and changeable cation, makes them excellent model systems to investigate various phenomena that occur in the solid state (e.g. fluorescence or light-induced structural changes). I have performed various structural determinations of novel complexes of above type as well as experimental charge density measurement of the model hybrid organic-inorganic boron complex, PhBF3K. Subsequent Hansen-Coppens refinement (Hansen & Coppens, 1978) followed by QTAIM analysis (Bader, 1990) concluded in consistent topology of electron density within a crystal. Additional theoretical periodic calculculations have shown that there is a significant driving force behind the layered structure formation. Details of mentioned procedures will be given during the talk.
1. Durka, K., Kamiński, R., Luliński, S., Serwatowski, J. & Woźniak, K. (2010). Phys. Chem. Chem. Phys. 12, 13126-13136.
2. Hansen, N. K. & Coppens, P. (1978). Acta Cryst. A34, 909-921. 3. Bader, R. F. W. (1990). Atoms in Molecules - A Quantum Theory. Oxford: Oxford University Press. 
Discussion 
On the photo: from left - Prof. Krysiński; Prof. Gary J. Blanchard - Friday's afternoon session Chairman - stands. 
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