Literature summary through student presentation - free choice of topic.

Submitted by Cameron Gren / University of North Alabama on Wed, 06/26/2013 - 07:59
Description

(1) Student choses and reads a journal article of his/her choice that is related to a topic we have discussed during the semester. (i.e. atomic structure, MO theory, group theory, solid state structure, band theory, coordination chemistry, organometallics, catalysis). Suggested journals include, but are not limited to JACS, Inorg. Chem., Organometallics, Angew. Chem., JOMC, Chem. Comm.)

(2) Student answers the following questions regarding their chosen article:

    (a) Describe, in 1 or 2 sentences the goal of this work. 

Trends in Measured Redox Potentials and Computed Molecular Orbital Energies of Derivatized Buckminsterfullerenes

Submitted by Robert Q. Topper / Cooper Union on Tue, 06/25/2013 - 01:55
Description

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.

Symmetry, Group Theory, and Computational Chemistry

Submitted by Joanne Stewart / Hope College on Mon, 06/24/2013 - 22:46

These Learning Objects were used in an advanced undergraduate chemistry course that used computational chemistry as an integrative tool to help students deepen their understanding of structure, bonding, and reactivity and practice their integrative expertise by addressing complex problems in the literature and in their own research.

A DFT Study of Metal Pentacarbonyls

Submitted by Sibrina Collins / College of Arts and Sciences at Lawrence Technological University on Thu, 05/09/2013 - 16:57
Description

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.

 

MO Theory for Organometallic Compounds: Pentalene

Submitted by Zachary Tonzetich / University of Texas at San Antonio on Thu, 04/11/2013 - 16:54
Description

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.

Metal-Ligand Multiple Bonds and Frustrated Lewis Pairs

Submitted by Matt Whited / Carleton College on Wed, 10/10/2012 - 14:40
Description

This is a literature-based activity that focuses on a review I recently published as part of a thematic series on C-H activation.

The review highlights similarities between the newly discovered frustrated Lewis pairs and polarized metal-ligand multiple bonds.  There are many ways to use the review, but the attached set of questions focuses on drawing analogies among seemingly diverse types of reactivity using frontier-molecular-orbital considerations.

Identifying Organometallic Reaction Classes in a Catalytic Cycle

Submitted by Nancy Williams / Scripps College, Pitzer College, Claremont McKenna College on Tue, 08/28/2012 - 19:01
Description

This contains three parts: A "Pre-Read" section for students to read before coming to class, an in-class worksheet to be worked in groups, and instructor keys for the worksheet.

The purpose of this exercise is to familiarize and give practice with identifying major classes of reaction (oxidative addition, etc.) in an organometallic catalytic cycle. After this exercise, students should be able to do the same for a new catalytic cycle provided by the instructor on a homework set or exam.

Alkyne Semihydrogenation with Niobium(II) Imido Complexes: Exploring An Unconventional Hydrogenation Mechanism

Submitted by Matt Whited / Carleton College on Thu, 08/09/2012 - 11:30
Description

This is a literature discussion based on an interesting Bergman/Arnold paper utilizing d2 niobium imido complexes for the semihydrogenation of arylalkynes to Z-alkenes.  The mechanism is quite unusual, and I found it to be an interesting paper to discuss after we had talked about the classical hydrogenation mechanisms (typically observed for late transition metals).  The students should come into the discussion understanding fundamental reaction mechanisms (including σ-bond metathesis), and it's helpful if they are somewhat familiar with mono- and dihydride mech

Exploration of Nitrosyl Complexes

Submitted by Brad Kraft / St. John Fisher College on Mon, 07/30/2012 - 15:33
Description

This in-class activity and the related problem set allows students to discover the linear and bent bonding modes of NO to metals based on VSEPR theory through guided inquiry.  Two examples follow which illustrate how the electrons are counted in NO complexes depending on the coordination mode/formal charge of NO. Students must have had prior practice in counting electrons of complexes to complete the problems.   

Catalysis: Copper-Mediated Cross Coupling Reactions

Submitted by Sibrina Collins / College of Arts and Sciences at Lawrence Technological University on Thu, 07/19/2012 - 14:29
Description

This in-class activity introduces students to copper-mediated cross coupling reactions. In the literature, many cross coupling reactions are often discussed using palladium as a catalyst, not copper. In my laboratory, we are synthesizing 7-azaindole-based ligands for the development of potential anti-tumor platinum(II) complexes. In addition, I use one of my own publications to demonstrate an application of this synthetic strategy. The students calculate the actual turnover number (TON) and turnover frequency (TOF) for the copper catalyst.

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