Course code:
231H2		 Course name:
Theory of Chemical Bonding

Academic year:

2024/2025.

Attendance requirements:

001A2 + 011A2 + 101A2

ECTS:

5

Study level:

basic academic studies

Study program:

Chemistry: 3. year, winter semester, compulsory course

Teacher:

Mario V. Zlatoviæ, Ph.D.
full professor, Faculty of Chemistry, Studentski trg 12-16, Beograd

Assistants:

Andrea M. Nikoliæ, Ph.D.
assistant professor, Faculty of Chemistry, Studentski trg 12-16, Beograd

Pavle A. Stojkoviæ
teaching assistant, Faculty of Chemistry, Studentski trg 12-16, Beograd

Hours of instruction:

Weekly: two hours of lectures + two hours of exercises (2+2+0)

Goals:

Within this course students will be prepared to fully understand the courses within their subsequent studies which deal with the concepts of chemical structure, electron density distribution and reactivity of molecules.

Outcome:

Using the most simple quantum mechanical models, students will be able to calculate molecular orbitals of some simple molecules. They will be familiar with the possibilities and limitations of the Q-M methods which are widely used nowadays.

Teaching methods:

Lectures, term papers.

Extracurricular activities:

Students prepare and write their term papers at home and in classrooms equipped with computers. Students can consult with the professor every week.

Coursebooks:

Main coursebooks:

Supplementary coursebooks:

  • John N. Murrell, Sydney F. A. Kettle, John M. Tedder: The Chemical Bond
  • Drago Grdenić: Molekule i kristali, Školska knjiga, Zagreb, 2000.
  • Web pages which deal with chemical bonding

Additional material:

http://www.chem.bg.ac.rs/~ijuranic/ZBIRKA.PDF

  Course activities and grading method

Lectures:

0 points (2 hours a week)

Syllabus:

  1. Fundamentals of wave mechanics.
  2. Atomic orbitals.
  3. Orbitals of multi-electron atoms. The relationship between atomic orbitals and experimental measurements.
  4. Molecular orbitals. MO as a linear combination of atomic orbitals.
  5. LCAO for molecules Li2 to F2. Molecular orbitals of heteronuclear diatomic molecules. The application of the variation theorem.
  6. Symmetry of molecules and orbitals. Symmetry operations. Direct products.
  7. Polyatomic molecules. Symmetry adapted combinations of orbitals. Equivalent and localized orbitals.
  8. Independent electron model. The Hückel theory of pi electron.
  9. π-electron energy. π-electron bond order. Comparing the results of the Hückel theory with the experiment.
  10. Extension to the molecules with heteroatoms. Extended Hückel theory (EHT).
  11. Wave functions of polymers and crystals. Indefinite polyene. Band theory. Free electron model.
  12. Types of solids. Metals. Covalent crystals. Molecular crystals. Ionic crystals.
  13. Ligand field theory. MO theory for transition metal complexes.
  14. Valence bond theory. Resonance theory. Canonical structures and resonance energy.
  15. More advanced (CI, DFT, etc.) quantum mechanical methods. Molecular attraction. Hydrogen bond.

Exercises:

10 points (2 hours a week)

Syllabus:

  1. Hamiltonian functions. The conditions for atomic orbitals.
  2. Orbital energy in one-electron and multi-electron atoms.
  3. The application of the variation theorem. Isoelectronic molecules.
  4. Determining the symmetry groups of a molecule. Breaking down a symmetric representation into irreducible representations.
  5. Multi-electron molecules. Localization of molecular orbitals.
  6. Calculating small molecules using the Hückel method. Calculating conjugated hydrocarbons.
  7. Assigning term paper topics.
  8. Calculating the isomer stability using the Hückel method.
  9. Calculating π-electron charge and π-electron bond order.
  10. Calculating the energy of ionic crystals.
  11. Resonance structures.
  12. More advanced molecular orbital calculations. Standard software packages.
  13. Students hand in their term papers and the professor grades them.

Semester papers:

10 points

Colloquia:

40 points

Written exam:

40 points