This is an addendum to the Manganese Carbonyl experiment (linked below). In this part of the experiment, students carry out high level quantum mechanical calculations of reactants, intermediates, and products in order to determine which of two possible structures is correct.
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 is an in class exercise that I use to introduce structure and magnetism to a junior/senior level course on bioinorganic chemistry. The class is cross-listed between Chemistry and Biochemistry. All of the students have had general chemistry and organic (with some exposure to MO Theory). Many of the students have also had the sophomore-level inorganic course, which delves extensively into MO theory, and some of the the students have also had the senior-level course on transition metal chemistry which looks deeply at d-orbital splitting.
This is an In class exercise on the subject of Ligand Field theory. It reviews nomenclature and introduces ideas of ligand field splitting and spin in transition metal complexes. It includes both a worksheet for classroom use, a worksheet key which includes some information not on the student worksheet .
This is a lab experiment designed to cover an array of techniques, including metal complex synthesis, spectroscopy and electrochemistry. Overall, the goal is to synthesize the metal complex Ru(bpy)32+, exchange the counter ion to demonstrate changes in solubility, absorbance and emission properties (including excited state quenching through energy and electron transfer, and ground state oxidation), as well as cyclic voltammetry of the complex.
Early in 2009, Christopher Cummins’ group at MIT reported (in Science) the synthesis of AsP3, a compound that had never been isolated at room temperature. Later that year, a full article was published in JACS comparing the properties and reactivity of AsP3 to those of its molecular cousins, P4 and As4. The longer article is full of possibilities for discussion in inorganic chemistry courses, with topics including periodic trends, NMR, vibrational spectroscopy, electrochemistry, molecular orbital theory, and coordination chemistry.
This activity leads students through the synthesis of compound nanoparticles and examines how key physical properties such as band gap vary with particle size. Prior to doing this, students should have some exposure to the structure of solids, band theory, and band gap as a periodic property (see, for example, Lisensky, et al. J Chem.