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HIGHLIGHTS OF THE IIC SCIENCE The scientific activity of the Institute of Inorganic Chemistry is concentrated to the fundamental, applied and industry oriented research of the inorganic systems suitable for design of new materials and/or technologies. Presented in the following pages are brief summaries of recent scientific highlights. New theoretical approaches for relativistic calculations of NMR parameters for compounds containing heavy elements M. Repiský, S. Komorovský, P. Hrobárik, O. L. Malkina, V. G. Malkin An accurate prediction of electronic structure and properties of compounds containing heavy elements obligatorily requires inclusion of relativistic effects into consideration. It means that instead of working with the Schrödinger equation one has to deal (in one way or other) with the Dirac equation extended for treatment of many-electron systems. Nowadays it becomes a common point that relativity has an especially immense effect on NMR shielding tensor and indirect nuclear spin-spin coupling constants (SSCC). Often calculations of those properties serve as a very delicate probe to test different ways of treating relativistic effects and the basis set quality. Lately we succeeded in the development of new relativistic four-component density functional approach based on the use of restricted magnetically balanced basis (mDKS-RMB) for calculations of NMR shielding [1] and indirect nuclear spin-spin coupling constants [2]. The unperturbed equations are solved with the use of a restricted kinetically balanced basis set for the small component, while to solve the second-order coupled perturbed DKS equations a restricted magnetically balanced basis set for the small component is applied. The method provides an attractive alternative to existing approximate two-component methods with transformed Hamiltonians for relativistic calculations of spin-spin coupling constants of heavy-atom systems. In particular, no picture-change effects arise in our method for property calculations. Pilot benchmark relativistic calculations show a high reliability of the mDKS-RMB methods. Recently, this method was extended to include GIAO (Gauge Including Atomic Orbitals) formalism. Our new method increases the accuracy in calculations of NMR and EPR parameters of compounds containing even as heavy elements as lanthanides or actinides. Further information: V. Malkin: vladimir.malkin@savba.sk 1. Komorovský S., Repiský M., Malkina O. L., Malkin V. G., Malkin Ondik I., Kaupp M.: J. Chem. Phys. 128, 104101-1-104101-15, 2008 2. Repiský M., Komorovský S., Malkina O. L., Malkin V. G.: Chem. Phys. 356, 236-242, 2009 8
A model study of dickite intercalated with formamide and N-methylformamide E. Scholtzová, Ľ. Benco, D. Tunega The study of bonding of small molecules within the interlayer space of clay minerals enhances the understanding of the intercalation process and formation of contacts between intercalated molecule and host matrix. Local geometry and orientation of intercalated molecules of formamide (FA) and N-methylformamide (NMFA) in the clay mineral dickite (D) was studied by means of Density Functional Theory (DFT) calculations. Ten configurations with different orientation of the intercalated molecule were investigated for both D_FA (Fig. 1a) and D_NMFA intercalates. Four groups of relaxed structures sorted by the calculated total electronic energy were found in both cases (Fig. 1b). The experimental geometry of the D_FA intercalate was denoted as the most stable structure from the investigated models. The differences in the total electronic energy of all D_FA configurations are within the interval of ~92 kJ/mol. Formamide forms intercalates specifically and a close relation between the orientation of the FA molecules in the interlayer space and the stability of a particular configuration has been observed. On the other hand, N-methylformamide forms intercalated structures non-specifically. Small differences in the total energy, not larger than 18 kJ/mol, are observed for different orientations of the NMFA molecules The reorientation of the intercalated molecules has only a small effect on the stabilization of the D_NMFA intercalate what is in contrast with the D_FA intercalate. It was also observed that the experimental D_NMFA configuration is not the most stable. A small variation of the total electronic energy of different configurations correlates with small changes of the orientation of the dipole moment of the intercalated NMFA molecule. Structure model of D-FA intercalate (left); Calculated relative energies for ten model configurations of the D_FA and D_NMFA intercalates. (right) Further information: E. Scholtzová: eva.scholtzova@savba.sk Scholtzová E., Benco Ľ.,Tunega D.: Phys. Chem. Miner. 35, 299-309, 2008 9
Page 3 and 4: PREFACE This report covers a three-
Page 5: CONTENT STRUCTURE OF THE INSTITUTE
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Page 12 and 13: Organoclays and their applications
Page 14 and 15: Utilization of Slovak bentonites in
Page 16 and 17: Low cost SiAlON from hydrosilicates
Page 18 and 19: High temperature liquids: Nanotubes
Page 20 and 21: Transparent armours with enhanced b
Page 22 and 23: oxide glasses and ceramic materials
Page 24 and 25: Projects of National Grant Agencies
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Field of Scientific Interest The De
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BOČA M., DANIELIK V., IVANOVÁ Z.,
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DEPARTMENT OF THEORETICAL CHEMISTRY
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Duration: 01/2003 - 12/2006 Princip
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• Forschungszentrum Karlsruhe Gmb
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SEDLÁČEK J., GALUSEK D., ŠVANČ
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Foreign Cooperating Institutions - Institute of Inorganic Chemistry ...

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