Laboratory of Organic Photochemistry
prof. RNDr. Petr Klán, Ph.D.
The Laboratory of Organic Photochemistry is engaged in various research projects that deal with the development of photoactivatable compounds, fluorescent tags and molecular sensors for biology, studies of the mechanisms of photochemical transformations, and environmental photochemistry. Multidisciplinary research projects involve organic synthesis, molecular spectroscopy, chemical kinetics, structure determination of organic molecules, time-resolved spectroscopy, and computational Chemistry.
Laboratory of Organic Synthesis and Medicinal Chemistry
doc. Mgr. Kamil Paruch, Ph.D., Mgr. Jakub Švenda, PhD.
The laboratory is focused on the development of synthetic methods and strategies for the preparation of structurally non-trivial organic molecules for applications in biomedical research. We target both man-made and naturally occurring bioactive molecules that feature underexplored pharmacophores and/or structural complexity challenging the current state-of-the-art in organic synthesis. Our target compounds are profiled in close collaboration with top-class Czech and international biologists. Research areas of interest include small-molecule modulation of selected human kinases, adenylyl cyclases, and nucleases.
Supramolecular Chemistry Group
prof. Ing. Vladimír Šindelář, Ph.D.
The research group develops new supramolecular hosts that are able to include small molecules and ions inside their cavity. We are particularly interested in two families of compounds: cucurbiturils and bambusurils. These macrocycles are constructed from the same building block, glycoluril, but have very different binding abilities. We have contributed to the research of cucurbiturils in terms of modification and also the preparation of molecular switches based on these macrocycles. The first bambusurils were synthesized in our research group in 2010. We later recognized that bambusurils are potent receptors for various inorganic anions in both aqueous media and organic solvents. We are currently investigating the potential of bambusurils for anion sensing and transport.
Atomic Spectroscopy Laboratory
prof. RNDr. Viktor Kanický, DrSc.
The research group focuses on fundamental research on the interaction of pulsed laser radiation with a sample for the purpose of introducing the sample into an inductively coupled plasma source with ion detection by mass spectrometry (LA-ICP-MS) or optical emission spectrometry (LA-ICP-OES) and for the study and use of laser excited discharge in the atmosphere above the sample surface for optical emission spectrometry (LIBS). Analytical applications are based on the development of new, original methods using plasma spectrometry for the analysis of biological, geological and environmental materials and cultural heritage objects. Inductively coupled plasma mass spectrometry (ICP-MS), inductively coupled plasma mass spectrometry with laser ablation (LA-ICP-MS), atomic emission spectrometry with an ICP source (ICP-OES), laser-induced breakdown spectroscopy (LIBS) and energy dispersive X-ray fluorescence spectrometry (ED-XRF) are used for elemental determinations ranging from major constituents to ultra-trace contents. Research topics include elemental imaging of biological tissues to monitor the effect of anticancer drugs (LA-ICP-MS), studying the use of metal nanoparticles for immunoassays (LA-ICP-MS), imaging the distribution of elements and isotopes in rocks and minerals for the study of geochemical processes (LA-ICP-MS, LIBS), development of software tools for spectral data processing and image generation, research and development of new methods for direct analysis of solid samples of geological materials and advanced technological materials (ED-XRF, LIBS, LA-ICP-MS). Research is also focused on sample digestion and conversion to the solution using advanced technologies (microwave digestion, induction melting) for ICP-OES, ICP-MS and AAS analysis and for sample preparation for solid state analysis (LA-ICP-MS, LIBS, ED-XRF). The basic research is focused on the study of the influence of laser ablation parameters on the aerosol particle distribution and vaporization in the plasma with implications for element and isotope fractionation, as well as on the study of ablated surface properties including roughness and nanoparticle coverage on aerosol distribution and analytical signal. LIBS is being studied as a new method for nanoparticle immunoassay to study the bioaccumulation of nanoparticles and quantum dots in plants. Contamination of Antarctic biotic and abiotic samples is studied using atomic absorption and fluorescence spectrometry.
Laboratory of Bioanalytical Instrumentation
prof. Mgr. Jan Preisler, Ph.D.
The research mission is to develop instrumentation and methods for faster and more sensitive bioanalysis. We use mass spectrometry for imaging of biological tissues, capillary electrophoresis coupled to either mass spectrometry or laser-induced fluorescence for separations. We are also interested in bioanalytical applications of nanoparticles.
Laboratory of Luminescence Methods
doc. Mgr. Petr Táborský, Ph.D.
The research group is currently involved in a number of research projects with interdisciplinary character on the frontiers of analytical, medicinal, and physical chemistry and biochemistry. Except for the luminescence spectroscopy, we also deal with various spectroscopic, microscopic, and separation techniques.
Separation Methods Laboratory
doc. RNDr. Jiří Urban, Ph.D.
The research group develop new separation methods suitable for the targeted analysis of low- and high-molecular compounds. They use polymer-based stationary phases allowing tailored and controlled surface modification. They also focus on development of new instrumental setups for multidimensional separations of complex samples.
Laboratory of applied quantum chemistry
doc. Mgr. Markéta Munzarová, Dr. rer. nat.
The research group is currently focused on four fields of research:
- Mechanism of Alkyne Bromoboration: A Quantum Chemical Study of Reaction Pathways. Based on tight in-house cooperation with the experimental group of prof. Ctibor Mazal. Thematically on the boundary between physical and organic chemistry.
- Diels-Alder reactions leading to forskolin derivatives: A theoretical study of activation barriers and related orbital-interaction interpretation. Based on tight in-house cooperation with experimental groups of prof. Kamil Paruch and Dr. Jakub Švenda. Thematically on the boundary between physical and organic chemistry.
- Structural study of hybrid silicophosphates: Model-identification, structure-NMR relationships, and understanding of the influence of the Si and P coordination on forming SiO6 centers in polymers. Based on tight experimental cooperation. Based on close in-house collaboration with experimental groups of prof. Jiří Pinkas and Dr. Aleš Stýskalík. Thematically on the boundary between physical and inorganic chemistry.
- Thioredoxin reductase interaction with Au complexes and their influence on enzyme’s catalytical activity. Based on the analysis of published experimental data; in close collaboration with a theoretical group of prof. Jaroslav V. Burda, Charles University, Prague. Thematically on the boundary between physical chemistry and biochemistry.
Nanoalloy Synthesis Laboratory
prof. RNDr. Jiří Sopoušek, CSc.
The group is involved in the theoretical and experimental study of nanoparticles of metals and their alloys. The theoretical field focuses on the prediction of phase diagrams of nanoalloys and especially on their verification. In the experimental field, they are interested in the synthesis and characterisation of nanoparticles.
Research Group of Quantum-mechanical Modeling of Materials
prof. RNDr. Mojmír Šob, DrSc.
The group's research is focused on theoretical studies of the electronic structure and mechanical and magnetic properties of materials containing extended defects (grain boundaries, antiphase and interphase boundaries). We are also involved in the investigations of surface properties and surface phenomena. We apply fundamental equations of quantum mechanics, which allows us to gain a deeper understanding of the inner structure of materials and the relation between their structure and technologically important properties.
Ice (Photo)Chemistry and (Photo)Physics Research Group
doc. Mgr. Dominik Heger, Ph.D.
The group is focused on the research of physicochemical properties of ice and its interactions with present substances, rational optimization of freezing process for lossless cryo- and lyoprotection of biochemically important substances. Furthermore, we are working on the understanding of the behaviour of substances in the ice matrix using spectroscopic, electrochemical and microscopic techniques and, last but not least, chemical actinometry with a focus on photon flows through ice. The application of our basic research is towards utility for pharmaceutical freezing and environmental sciences.
Thermodynamic Materials Modeling Research Group
doc. Mgr. Jana Pavlů, Ph.D.
The group is involved in modelling the phase diagrams of complex metallic systems, which are of interest both in terms of materials research and physicochemical properties. Materials studied include thermoelectrics, materials with potential applications for hydrogen storage, special steels, etc. Among the phases studied, we are interested in the sigma and Laves phases, which significantly affect the mechanical properties of materials. Challenges that are of more theoretical interest include modelling at low temperatures or the design and optimization of appropriate models that fully capture the physical nature and behaviour of the phases.
Laboratory of Synthesis of Materials and their Precursors
prof. RNDr. Jiří Pinkas, Ph.D.
The research group is preparing and studying mesoporous materials with large surface area - phosphosilicates, organosilicates, metallo-silicates and metallophosphates (Al, Ti, Zr, Sn, Zn) - and inorganic-organic hybrid materials derived from them. We use a synthetic method developed by us based on non-hydrolytic sol-gel reactions, which are unique in that they take place under moisture exclusion and are based on the easy elimination of small molecules such as acetic acid esters, acetamides, silyl halides and alkylamines. The reactions provide materials with a highly homogenous distribution of components. Based on these reactions and using non-ionogenic templates, well-defined porous xerogels are prepared. We also synthesize inorganic-organic molecular building units based on cubic metal silicates (e.g., (Me3Sn)8Si8O20 spherosilicate) and incorporate them into porous networks by reactions with metal alkyls or halides and by crosslinking with bifunctional silyl chlorides. The reactions provide well-defined catalytic centers embedded in porous silicate matrices.
These products are then tested as heterogeneous catalysts for chemical transformations, such as ethanol dehydration, butadiene production, and carbon dioxide valorization. We try to build better catalysts through proper materials characterization, understanding structure-activity relationship, control of catalyst acidity/basicity and its redox properties. To this end, we use advanced characterization techniques, such as N2, Ar, and H2O sorption, elemental mapping in TEM (STEM-EDS), solid-state NMR spectroscopy, and X-ray photoelectron spectroscopy.
Another research area is the chemical synthesis of nano- and microfibers by the electrospinning technique. We prepare fibers of silica, metal oxides (UO2, UO3, ThO2, UxTh1-xO2, WO3, W18O49), sulfides (WS2), and elemental metals (W). The WS2 nanofibers are composed of inorganic fullerene-like nanostructures. Thermolytic, sonochemical, and reductive reactions are used to prepare nanoparticles of metals, alloys, mixed metal oxides, and metal phosphates. The materials obtained are of interest for their chemical, catalytic, and magnetic properties.
Laboratory of synthesis of metal complexes and coordination polymers
prof. RNDr. Jiří Pinkas, Ph.D.
Research is directed towards the synthesis of new polytopic ligands and their utilization in the construction of polynuclear transition metal and lanthanide phosphonate complexes and functional coordination polymers with interesting properties (magnetic, porous, luminescent). The new derivatized phosphonate ligands are then used in the preparation of the metalophosphonate-based molecular building blocks. The synthesis provides homo- and heterometallic phosphonate complexes with polynuclear cores, such as {Co7}, {Co12}, {Ni8}, {CoxDy}, x = 6,7,9, {Co2Ln4}, {LnZn9}, {LnZn9}, Ln = Gd, Tb, Dy. Molecular products are characterized by single-crystal X-ray diffraction on a Rigaku diffraction system. Infrared (IR) spectroscopy is performed on a Bruker Tensor T27 with an ATR module. Raman spectra are measured on a Horiba Scientific LabRam HR Evolution spectrometer with the Olympus microscope. Thermal analyses (TG/DSC) is carried out on a Netzsch STA 449C Jupiter instrument coupled to an IR spectrometer. GC/MS measurements are made on a Chromatograph Thermo Scientific Trace GC Ultra coupled with a mass spectrometer TSQ Quantum XLS. Solution NMR spectra are measured on a Bruker Avance IIITM 500 MHz spectrometer with a 5 mm BBFO probe.
Attention is also given to robust architectures of MOFs, which can be exploited as matrices for the crystallization of small molecules (crystalline sponges). Another line of research includes the search for a functional connection between metal complexes and organic macrocycles and molecular clips. Using a rotating anode dual-wavelength X-ray diffractometer, we are able to determine structures even of very tiny crystals and of very complex systems with large unit cells.
Laboratory of Structural Chemistry
prof. RNDr. Radek Marek, Ph.D.
The research group is focused on the development of nuclear magnetic resonance (NMR), revealing binding and spatial arrangements of atoms in molecular and supramolecular systems. We develop theoretical concepts and pursue various practical applications. The subjects of our investigation are biologically active coordination compounds of transition metals including antitumor metallodrugs based on platinum and ruthenium and magnetic resonance imaging (MRI) contrast agents containing lanthanides. Synthesized metallocomplexes are further mixed with macrocyclic carriers resulting in supramolecular inclusion complexes of enhanced biological activity. To determine and predict the NMR shifts of light atoms in paramagnetic coordination compounds, binding affinity of metallodrugs to transport systems, and supramolecular arrangements of complex systems, experimental NMR measurements are complemented by DFT calculations and methods of molecular modelling.