Chimera - A Molecular Modeling Program

Submitted by Walter Flomer / St. Andrew's University on Wed, 06/26/2013 - 06:54
Description

Chimera is a program for interactive visualization and analysis of molecular structures and related data, including density maps, supramolecular assemblies, sequence alignments, docking results, trajectories, and conformational ensembles. High-quality images and animations can also be generated. Chimera includes documentation and tutorials, and can be downloaded free of charge for academic, government, non-profit, and personal use. Chimera was developed at UCSF and was funded by the National Institute of Health.

X-ray absorption spectroscopy and its applications to LFT

Submitted by Karen McFarlane Holman / Willamette University on Tue, 06/25/2013 - 09:43
Description

This series of (not five) slides introduces X-ray absorption spectroscopy (XAS), specifically XANES (X-ray absorption near-edge structure).  There is background in basic theory, the general technique including synchrotron radiation sources, and two specific examples from the literature that apply XANES spectra to (1) oxidation state and effective nuclear charge of sulfur in various compounds such as sulfates, and (2) measurement of energy levels in MO diagrams of coordination compounds (i.e., LFT).  Point (2) is analogous to showing PES peaks alongside MO diagrams for diatomics.

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.

Student Led Point Group Determinations

Submitted by John Lee / University of Tennessee Chattanooga on Tue, 06/18/2013 - 09:43
Description

All chemistry is learned best by "doing," and I believe this is especially true for determining molecular symmetry.  This activity was designed to end a three-part lecture/activity on symmetry and point groups for my advanced inorganic class.  I call this unit on symmetry a lecture/activity series because it was designed to be student-guided learning and requires the students to teach each other how to determine a molecular point group.  I only gave one formal lecture on symmetry and point groups, which was followed by the symmetry scavenger hunt activity LO.  Finally this assignment was do

Lithium Diazenide Surprise!

Submitted by Maggie Geselbracht / Reed College on Fri, 05/31/2013 - 23:00
Description

Students in a sophomore-level inorganic chemistry course were asked to read the paper “High-Pressure Synthesis and Characterization of the Alkali Diazenide Li2N2” (Angew. Chem. Int. Ed. 2012, 51, 1873-1875. DOI: 10.1002/anie.201108252) in preparation for a class discussion.  For many students, this was a first exposure to reading the primary literature. 

Online Courses Directory

Submitted by Adam Johnson / Harvey Mudd College on Mon, 04/01/2013 - 07:41
Description

This website is a free and comprehensive resource that is a collection of open college courses that spans videos, audio lectures, and notes given by professors at a variety of universities. The website is designed to be friendly and designed to be easily accessed on any mobile device.

So Much Nitrogen: Maggie's Explosive Main Group Compounds

Submitted by W. Stephen McNeil / University of British Columbia Okanagan on Thu, 03/21/2013 - 00:47

Maggie Geselbracht has a great fondness for compounds with too many nitrogen atoms next to each other.  This is a collection of problem sets and class activites based on the structure, bonding, and spectroscopy of a number of such compounds, drawn from the recent literature.

Semi-Quantitative Molecular Orbital Diagrams

Submitted by Gerard Rowe / University of South Carolina Aiken on Thu, 02/14/2013 - 10:25
Description

In this activity, students construct molecular orbital correlation diagrams for several species (H2, He2, HeH), in a semi-quantitative fashion using a ruler and a list of first ionization energies.  All the MO schema are placed on a common energy scale, and the stability of each orbital is reported using "cm from the top of the paper" as the unit of energy.

The Lewis Dot Structure(s) of Nitryl Fluoride

Submitted by Sheila Smith / University of Michigan- Dearborn on Wed, 09/26/2012 - 20:43
Description

This is the In Class Activity that I use to review the concepts of Lewis Dot Structures, LDS, (connectivity, resonance, formal charges, etc.) learned in General Chemistry and to introduce new ideas of resonance contributions to the character of the molecule.  The question itself is apparently very simple, but the discussion that it produces can be quite rich and brings in both new and old ideas of LDS, providing both a good review and a good segue into advanced ideas of Lewis Dot Structures.

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