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270124 VO Coordination Chemistry (2020W)

2.50 ECTS (2.00 SWS), SPL 27 - Chemie

Registration/Deregistration

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Details

Language: German

Examination dates

Lecturers

Classes

Vorbesprechung am Montag den 05.10.2020 um 8:00 im SR III (Organische Chemie)


Information

Aims, contents and method of the course

1. Ions with one electron; wavefunctions; radial and angular functions; angular momentum; angular functions. 2. Ions with more than one electron; the self-consistent field approximation; electronic configurations; coupling of orbital angular momenta; coupling of spin angular momenta; spin-orbital coupling; equivalent and non-equivalent electrons; relation between electron configurations and terms; terms for equivalent electrons; Hund's rules; interpretation of Hund's rules; inter-electron repulsion parameters; spin-orbital coupling parameters. 3. Symmetry. Introduction: rotation axes, reflection planes, centre of inversion, improper rotation axes, successive operations, identity, inverse and class; point groups. 4. Definition of a group; examples; properties of a group; representations and bases; matrices as representations; matrix representations of molecular symmetry; reducible representations and irreducible representations; characters; character tables, irreducible representations and Mulliken symbols; the reduction formula; Schrödinger equation and group theory; molecular vibrations; internal coordinates; projection operators; spectroscopy and symmetry selection rules. 5. Level- and term splitting in a chemical environment; 6. Electrostatic (crystal field) theory of orbital splitting; electrostatic energy level diagrams and the spectra of octahedral complexes; Limitations of simple crystal field theory; ligand-field theory; weak, intermediate, and strong ligand fields; intermediate fields; I - The weak field method; configuration interaction; Orgel diagrams; Intermediate fields; II - The strong field method; the method of descending symmetry; Tanabe-Sugano diagrams; use of Tanabe-Sugano diagrams in the interpretation of the spectra of octahedral complexes.

Assessment and permitted materials

The students should understand the notion of energy term. They should be able to derive energy terms for all electronic configurations from d1 to d10 and to determine the ground term. They have to be able to interpret and apply the Hund's rules, to understand the origin of splitting of energy levels in free atoms and ions, to be able to calculate spin-orbital coupling parameters for different ground states. The students should know how to describe the symmetry of particular molecule, to understand the term point group, and be able to determine the point group of any molecule.
They should understand the definition of a mathematical group and its properties, to know what mathematical representations mean and how these knowledge can be applied in chemistry for resolving particular tasks. They have to be able to understand the layout of a character table and use it for analysis of molecular vibrations and bonding in molecules. The effect of coordination environment on term splitting should be understood and described when necessary. The students should know how to use the Tanabe-Sugano diagrams for interpretation of electronic absorption spectra of transition metal complexes.
At exams the students can use the Diagram for Determination of Point Group According to Schönflies, the collection of Character tables, Tanabe-Sugano diagrams.

Minimum requirements and assessment criteria

Students get knowledge about electronic structure of metal complexes. They will be able to correlate energy levels and electronic spectra, to interpret simple electronic spectra and magnetic behaviour of metal complexes and to apply the fundamentals of group theory for explanation of term splitting in ligand fields of different symmetry.
Literature:

Examination topics

Content of this lecture course (vide supra)

Reading list

Sutton, D. Electronic Spectra of Transition Metal Complexes. An introductory text. McGraw-Hill Publishing Company Limited, 1968.
Kober, F. Grundlagen der Komplexchemie. Otto Salle Verlag, Frankfurt am Main, 1979.
Gade, L. Koordinationschemie. Wiley-VCH, Weinheim, 1998.
Walton, P.H. Beginning Group Theory for Chemistry. Oxford University Press, 1998.
Cotton, F.A. Chemical Applications of Group Theory, third edition. John Wiley & Sons, 1990.
Schläfer, H.L.; Gliemann, G. Einführung in die Ligandenfeldtheorie. Akademische Verlagsgesellschaft, Frankfurt am Main, 1967.
Figgis, B.N.; Hitchman, M.A. Ligand Field Theory and Its Applications. Wiley-VCH, 2000.

Association in the course directory

AC-2

Last modified: Th 17.12.2020 11:08