Simulation Modeling of Biomolecules

The course presents some techniques based on the qualitative theory of molecular orbitals useful in the study of the electronic structure, the molecular geometry and the reactivity of transition metal complexes. The laboratory experiences will guide the student in the calculation of the molecular orbitals of some organometallic species.

The student will be able to qualitatively describe the electronic structure of transition metal complexes and to use this information to rationalize or predict their geometry and reactivity.