This learning object is a literature discussion based on a paper published in Nature (Labinger, J. A.; Bercaw, J. E. Nature 2002, 417, 507-514; doi:10.1038/446391a) discussing the mechanisms of C-H activation by transition metal complexes. This is a topic that could be covered at the end of a section on organometallic chemistry that shows a “newer” application.

Groups of 2-4 students (depending on class size) are each assigned a different collaborative project that involves using DFT calculations to evaluate some of the principles of inorganic structure and bonding developed in lectures throughout the semester.  Each “project” involves comparing the computed properties (spectroscopic (IR), geometric,or relative energies) of a series of molecules and drawing conclusions about the observed differences using concepts developed in class.

In Haverford College's course Chem 111:Structure and Bonding, we have included a workshop exercise that guides students through their first experience using electronic structure calculations.  We use the WebMO interface along with Gaussian03, but the exercise could be adapted for other electronic structure programs. The general structure of the exercise is as follows:

This Lewis structure and VSEPR problem is based on a paper from Inorganic Chemistry in 2010 reporting the crystal structures of a series of salts of the [XeF]⁺ cation.  The [MF₆]^– and [M₂F₁₁]^– anions (M = As, Sb, Bi) were used as counterions, and in all cases, the [XeF]⁺ cation interacts with the anion via a weak bond between the Xe and a fluoride of the anion to form an ion-pair in the crystalline solid.  These somewhat unusual ions provide an interesting application of the predictive powers of Lewis stru