KE512: Quantum Chemistry & Inorganic chemistry (10 ECTS)

STADS: 10003921

Level
Bachelor course

Teaching period
The course is offered in the spring semester.
3rd. and 4th quarter.

Teacher responsible
Email: hjj@ifk.sdu.dk
Email: chk@ifk.sdu.dk
Email: adb@ifk.sdu.dk

Timetable
Show entire timetable
Show personal time table for this course.

Prerequisites:
None

Academic preconditions:
MM501 Calculus I, MM502 Calculus II, and KE501 Fundamental Chemistry must be passed. KE503 Symmetry and KE502 Chemistry of the Elements and Physical Chemistry are assumed to be known.

Course introduction
A. Quantum Chemistry:
the goal of the course is to provide students with a fundamental understanding of the quantum chemical description of atoms and molecules. Particular emphasis is placed on the understanding of chemical bonding and reactivity, together with the theoretical basis for optical spectroscopy. The course also provides the fundamental quantum chemical background required for further courses in molecular modelling, NMR spectroscopy, inorganic chemistry and physical organic chemistry.

B. Inorganic Chemistry:
the goal of the course is to build upon the knowledge obtained in course KE502 (Chemistry of the Elements and Physical Chemistry) to provide a deeper knowledge of natural and artificial materials, including familiarity with the biologically essential elements and their function in the processes of life. The course will also extend understanding of the relationship between the properties of materials and their electronic structure.

Expected learning outcome
A. Quantum Chemistry:
after completing the course, the student will be able to:

• Understand quantum chemical principles and the necessary mathematical techniques, especially the superposition principle and the variation principle.
• Explain the solution of the Schrödinger equation for a particle in a box and the tunneling effect for a square barrier.
• Write the electronic and total Hamiltonian operators for any molecule and explain the meaning of each part.
• Use the concept of shielding (screening) to explain the properties of atoms in molecules and crystals: electronegativity, ground state of transition metals, trends in ionization energies and electronegativities, the difference in binding properties for different oxidation states, crystals.
• Explain in detail the quantum chemical description of angular momentum and spin for a one-electron system and be able to couple these correctly to give the total values for many-electron systems, including writing of term symbols for an atom.
• Explain and use the Born-Oppenheimer approximation, the Pauli principle, Hund’s rules, the variation principle and the superposition principle.
• Use group theory known from course KE503 (Symmetry) or otherwise to write the term symbols of molecules, to identify or to construct symmetry orbitals and to determine whether an electronic transition is dipole forbidden or dipole allowed.
• Explain in detail the quantum chemical description of a harmonic oscillator and explain how it can be used to interpret electronic spectra via the Franck-Condon principle.
• Explain in detail spin-orbit coupling and its meaning for optical spectra, particularly phosphorescence.
• Carry out molecular orbital calculations using simple Hückel theory, extended Hückel theory and semi-empirical or better methods, explain the results of calculations in connection to, for example, chemical reactivity or electronic spectra, and account for the general expectations for the accuracy of the different models.
• Use the relevant competences stated above to undertake a quantum chemistry project that extends the textbook material in the course, present the results of the project orally to fellow students, and explain, interpret and speculate on the project’s results in the oral examination.

B. Inorganic Chemistry:
after completing the course, the student will be able to:

• Explain or predict the crystal structures of the elements using simple packing models and knowledge of the electronic structure.
• Explain differences between the splitting of the d-orbital energies for different combinations of central atoms and ligands, and explain simple visible spectra for these compounds.
• Use IR and NMR spectroscopy to characterize inorganic systems.
• Explain differences in magnetic properties on the basis of the splitting of d-orbital energies.
• Explain and predict trends in the structures and oxidation states of d-block complexes.
• Describe typical properties and characteristics of important types of inorganic complexes, including cluster compounds and mixed-valence compounds, metalloenzymes and their model complexes and supramolecular systems, and list typical applications of these in industry, catalysis, medicine, etc.
• Explain the role of metals in the activation of molecules and their role in catalysis.
• Explain in detail typical reaction types in coordination chemistry, from simple Lewis acid/base reactions to template reactions and modification of coordinating ligands.

In both parts of the course, emphasis is placed upon the student’s familiarity with the concepts related to the major topics of the course, and the ability to combine different concepts to address more complex problems.

Subject overview
A. Quantum Chemistry:
the Schrödinger equation, atomic orbitals, the Born-Oppenheimer approximation, molecular orbitals, electronic states, time-dependent perturbation, interaction between light and matter, electronic spectra, photoelectron spectra, chemical reactions, including the Woodward-Hoffmann rules. Project in student-selected topic, requiring application of the theory and demonstration of key competences.

B. Inorganic Chemistry:
solid-state structures of the elements, application of analytical spectroscopy to inorganic systems, geometry and isomerism of coordination complexes, d-orbital configuration and visible spectra of coordination complexes, magnetic properties, trends in structure and oxidation state amongst d-block compounds, cluster compounds and mixed-valence compounds, the activation of ligands, ions and molecules by metal ions, catalysis, template reactions, supramolecular chemistry, metalloproteins, metal complexes in medicine and diagnosis.

Literature

• P.W. Atkins and J. de Paula: Atkins Physical Chemistry, 8th ed., 2006, Oxford University .
• C. E. Housecroft & A. G. Sharpe: Inorganic Chemistry, 2nd Edition, 2005, Prentice Hall .

Syllabus
See syllabus.

Website
This course uses e-learn (blackboard).

Prerequisites for participating in the exam
None

Assessment and marking:
(a) A 3 hour written examination in inorganic chemistry with books, notes etc. after 4th quarter. External examiner. Marks according to the Danish 7-point marking scale.
(b) The project report in quantum chemistry is in the 4th quarter and can be made in groups with at most 3 students. Internal evaluation by a teacher. Passed / not passed. The project report must be passed before the oral examination.
(c) An oral examination in quantum chemistry after 4th quarter. Marks according to the Danish 7-point marking scale. External examiner. The examination consists of both a defence of the project report as well as a question in the quantum chemical part of the syllabus.
(d) Examination in opposite terms: after 2nd quarter.

Expected working hours
The teaching method is based on three phase model.

Undervisningen vil bestå af forelæsninger (2x25 timer) suppleret af eksaminatorietimer (2x17 timer) og skemalagte klassetimer til projektvejledning og projektpræsentation (2x5 timer).
Educational activities

Language
This course is taught in Danish.

Remarks
The quantum chemistry part is taught in Danish.
The inorganic chemistry part is taught in English.

Course enrollment
See deadline of enrolment.

Tuition fees for single courses
See fees for single courses.