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Lecturer(s)
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Holubová Jana, doc. RNDr. Ph.D.
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Černošek Zdeněk, prof. Ing. CSc.
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Vrána Jan, Ing. Ph.D.
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Course content
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Introduction to orbital interaction. Atomic orbitals. Atomic orbitals of the Slater and Gauss type. Molecular orbitals. Slater integral, angular dependence. Interaction energy. Calculation of energy of molecular orbitals. The concept of binding and orbital interaction. Orbital interaction energy - degenerate and non-degenerate case. Orbital interactions-summary. Shape of molecular orbitals, mixing coefficients. Degenerate and non-degenerate interaction. Symmetry of molecular orbitals. Non-reducible representations - system H3, H4, H6 and C3, C4, C6. Crystal and ligand field theory. Occupancy of d-levels of octahedral complexes. Occupancy of d-levels of tetrahedral complexes. Cleavage of d-orbitals in the field of ligands octahedral symmetry-influence of ligands on 10 Dq, sigma-donor, pi-donor, pi-acceptor. Splitting of d-orbitals in the field of ligands of tetrahedral symmetry, sigma-donor, pi-donor, pi-acceptor. Jahn-Teller effect. Polyenes and conjugated systems. Non-cyclic polyenes. Pi-molecular orbitals of linear polyenes. Hückel's theory-determination of energy of pi-molecular orbitals. Conjugated cyclic systems. energy of molecular orbitals of cyclic polyenes. Solids. Bloch function. Band structure and 1. Brillouin zone. Width of allowable energy bands. Fermi limit (energy). Final written work.
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Learning activities and teaching methods
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Monologic (reading, lecture, briefing), Dialogic (discussion, interview, brainstorming), Stimulating activities (simulation, games, drama)
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Learning outcomes
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The aim of lectures is a qualitative understanding of the molecular orbital structure of molecules and solids. Based on it, the construction of molecular orbital structures of molecules and solids is explained. The symmetry of complex compounds (octahedral and tetrahedral symmetry and the influence of perturbations on these basic symmetries (Jahn-Teller effect)) is also explained.
After completing the course, the student gain a deeper orientation in the issue of atomic and molecular orbitals and in the issue of chemical bonding in simple molecules and in complex compounds. He is able to well understand professional texts on this issue based on the symmetrical properties of molecular orbitals and use his knowledge in his own experimental study.
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Prerequisites
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The course follows the course Symmetry of molecules and its use, or it is necessary for the student to be well versed in the practical use of point groups of symmetry in chemistry.
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Assessment methods and criteria
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Written examination
Written exam. It includes requirements for understanding and practical application of the connection between the molecular orbital structure and symmetry of a simple molecule and a complex compound.
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Recommended literature
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Albright T. A., Burdett J. K., Whangbo M. H. Albright T. A., Burdett J. K., Whangbo M. H.: Orbital Interactions in chemistry, 1985, John Wiley & Sons, Inc., New York..
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Atkins P. W. Fyzikálna chémia (vybrané kapitoly), 1999, Oxford/STU v Bratislavě..
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Hoffmann R. Solids and Surfaces: A Chemist's View of Bonding in Extended Structures, 1988, VCH Publishers, Inc., New York..
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