This Five Slides About was prepared specifically for the 2014 IONiC/VIPEr workshop Bioinorganic Applications of Coordination Chemistry held at Northwestern University July 13-18, 2014.
This is a 90 minute talk by Fraser Armstrong of Oxford University (http://armstrong.chem.ox.ac.uk) explaining the electrochemistry of proteins immobilized on surfaces. The talk was presented at the 3rd Bioinorganic Workshop in 2014 at Pennsylvania State University. The talk contains an excellent basic tutorial on simple electron transfer on immobilized substrates using simple iron sulfur proteins as the primary example.
This in-class activity walks students through the preparation of a molecular-orbital diagram for methane in a square-planar environment. The students generate ligand-group orbitals (LGOs) for the set of 4 H(1s) orbitals and then interact these with carbon, ultimately finding that such a geometry is strongly disfavored because it does not maximize H/C bonding and leaves a lone pair on C.
This in-class activity explores the electronic structure and spectroscopy of the square-planar iron(II) sites in the mineral gillespite through a crystal field theory approach. This activity is designed for an advanced inorganic chemistry course where group theory and more advanced topics in ligand field theory are taught. The activity is based on the work detailed in the paper: Burn, R. G.; Clark, M. G.; Stone, A. J. Inorg.
This activity is meant to teach students an MO theory interpretation of hypervalency that goes beyond the simple (and somewhat unsatisfying) explanation that atoms that are in the third row and below use d-orbitals for bonding in addition to s- and p-orbitals. Specifically, students will be learning how to construct MO diagrams for multicenter bonding schemes (i.e., 3c4e).
This in-class activity traces the many contributions leading to the correct assignment for the solid-state structure of triiron dodecacarbonyl, [Fe3(CO)12], with the aim of reinforcing ideas about IR spectroscopy and group theory. I give this activity to my advanced inorganic chemistry class (graduate students and senior undergrads). The activity is loosely based on the paper: Desiderato, R., Jr.; Dobson, G. R. J. Chem. Educ. 1982, 59, 752-756 and incorporates questions about symmetry and group theory for metal carbonyls.
In this project students are asked to reproduce published calculations of molecular orbital energies of a series of derivatized fullerenes and correlate them with published reduction and oxidation potentials obtained from cyclic voltammetry. The particular subset of the derivatives to be studied are chosen by the student and this choice is part of the learning activity. The students then carry out additional calculations using other theoretical models to see whether they improve the correlation between computed and experimental properties.
Metal carbonyls are the most widely studied organometallic complexes. This exercise uses Gaussian with the GaussView interface to investigate the role of the metal centers on backbonding to the CO ligand. Density Functional Theory (DFT) methods were used to evaluate two classic metal pentacarbonyls, namely Fe(CO)5 and Ru(CO)5.
This is an in-class exercise for upper level inorganic students designed to highlight aspects of symmetry, group theory, MO theory, and Hückel theory. The exercise is an expansion of a Problem Set question I give to my Advanced Inorganic Chemistry class. In this activity, students will develop the MO diagram for the π system of the pentalene dianion using the Hückel approach. They will then consider the effect of folding the ring system using a Walsh diagram.
Determining the reactive intermediates in metalloenzymes is a very involved task, and requires drawing from many different spectroscopies and physical methods. The facile activation and oxidation of methane to produce methanol is one of the "holy grails" of inorganic chemistry. Strategies exist within materials science and organometallic chemistry to activate methane, but using the enzyme methane monooxygenase, nature is able to carry out this difficult reaction at ambient temperatures and pressures (and in water, too!).