Symmetry and its application in chemistry

(in Polish) brak

elective course

Contact hours with teacher:

1. participation in lectures 30 hrs

2. consultation 15 hrs

Self-study hours:

preparation for lectures – 10 hrs

preparation for written exam – 15 hrs

Altogether: 70 hrs (2 ECTS)

Student:

1. knows the basic concepts and theorems of group theory.

2. knows the basics of ligand field theory; classical and quantum.

3. knows the basics of vibrotional spectroscopy, IR and Raman spectra.

K_W04, K_W-05, K_W14

Student:

1. can independently determine the elements and operations of the symmetry of molecules and the point group of symmetry.

2. can determine the symmetry of normal vibrations in the IR and Raman spectrum and their quantity.

3. Can build simple correlation diagrams of groups when changing the symmetry of molecules.

4. Can determine atomic therms for configurations dn , n = 1,2,... 10 and can determine the type of splitting in octa- and tetrahedral complexes.

5. Can determine energy diagrams of transition metal complexes. K_U03, K_U04, K_U14

The student independently and effectively works with a large amount of information, perceives the relationships between phenomena and correctly draws conclusions using the principles of logic. He thinks creatively in order to improve existing or create new solutions. It is focused on the continuous acquisition of knowledge, skills and experience; sees the need for continuous improvement and improvement of professional competences; knows the limitations of their own knowledge and understands the need for further education. Works systematically and has a positive attitude to the difficulties standing in the way of achieving the assumed goal; meet deadlines; understands the need to work systematically on any projects. Fully independently implements the agreed goals, making independent and sometimes difficult decisions; can independently search for information in the professional literature.

K_K01, K_K02, K_K03, K_K05, K_K06, K_K07

Teaching methods of exposure – demonstration.

Information lecture (conventional), conversational lecture.

The lecture in an accessible way shows the importance of symmetry of molecules in solving theoretical problems of chemistry. It shows the importance of symmetry and group theory in understanding the theory of binding and structure of molecules. During the lecture, the student gets acquainted with numerous examples and problems illustrating the importance of symmetry, in particular in the chemistry of transition metal complexes and IR oscillatory spectroscopy.

1. Symmetry of molecules and point groups of symmetry. Elements and operations of symmetry. Group multiplication tables. Matrix representation and its properties. Characters of representation.

2. Irreducible and reducible representations. Character tables. Distribution of reducible representations into irreducible representations. Representations and tables of cyclic groups.

3. Increasing and lowering the symmetry of molecules, and their consequences. Correlation diagrams of irreducible representations of groups D4h – C4v; C4v – C2v, etc.

4. Linear molecules. Groups of infinite order. Simple products of representation. Tables of characters of the simple product of groups D6h = D6 x Ci and Oh = O x C1. Symmetry and degeneration.

5. Ligand field theory, classical and quantum. Free atoms and transition metal ions. Splitting of levels under the influence of ligand field. Octa- and tetrahedral complexes. Assessment of the splitting of orbitals d. Energy diagrams of molecular orbitals. Atomic terms and splittings.

6.Vibrotional spectroscopy. IR and Raman spectra. The reducible representations of normal vibrations and their distribution into irreducible representations. Symmetry of normal vibrations, transition moments and selection rules. Polarizability and dipole moments. Correlation diagrams of normal vibrations for molecules CH4 – CH2D, CH4 – CH2D2 and for linear molecules, symmetry D2h – Dh.

7. Electron spectroscopy. Selection rules

1. F. Albert Cotton „Teoria Grup w Chemii”, PWN.

2. Robert L. Carter „Molecular Symmetry and Group Theory”, John Wiley & Sons, Inc. New York 1997.

3. Marek Pawlikowski „Wstęp do teoretycznej spektroskopii molekularnej. Teoria Grup”. Wydawnictwo Uniwersytetu Jagiellońskiego 2007.

Student:

1. knows the basic concepts and theorems of group theory.

2. knows the basics of ligand field theory; classical and quantum.

3. knows the basics of vibrotional spectroscopy, IR and Raman spectra.

K_W04, K_W-05, K_W14

NOTE:

Student:

1. can independently determine the elements and operations of the symmetry of molecules and the point group of symmetry.

2. can determine the symmetry of normal vibrations in the IR and Raman spectrum and their quantity.

3. Can build simple correlation diagrams of groups when changing the symmetry of molecules.

4. Can determine atomic therms for configurations dn , n = 1,2,... 10 and can determine the type of splitting in octa- and tetrahedral complexes.

5. Can determine energy diagrams of transition metal complexes. K_U03, K_U04, K_U14

The student independently and effectively works with a large amount of information, perceives the relationships between phenomena and correctly draws conclusions using the principles of logic. He thinks creatively in order to improve existing or create new solutions. It is focused on the continuous acquisition of knowledge, skills and experience; sees the need for continuous improvement and improvement of professional competences; knows the limitations of their own knowledge and understands the need for further education. Works systematically and has a positive attitude to the difficulties standing in the way of achieving the assumed goal; meet deadlines; understands the need to work systematically on any projects. Fully independently implements the agreed goals, making independent and sometimes difficult decisions; can independently search for information in the professional literature.

K_K01, K_K02, K_K03, K_K05, K_K06, K_K07

Lecture: written exam.

Required minimum score levels:

unsatisfactory: 1-49 %

satisfactory : 50- 60 %,

satisfactory plus: 61-65 %,

good: 66 - 75 %,

good plus: 76 - 80%,

very good: 81 - 100%.