KINETICS - Computations vs. Experiment

Submitted by Teresa J Bixby / Lewis University on Sat, 03/25/2017 - 12:10
Description

<p>This activity has students use Spartan to build an energy diagram for an SN2 reaction as a function of bond length. The activation energy can then be used to determine the rate constant for the reaction. After a few intoductory questions to orient general chemistry students to the organic reaction (with a short class discussion), the instructions lead them step-by-step to build the energy diagram for CH&lt;sub&gt;3&lt;/sub&gt;Cl + Cl- --&gt; Cl- + CH&lt;sub&gt;3&lt;/sub&gt;Cl.

calistry calculators

Submitted by Adam Johnson / Harvey Mudd College on Wed, 01/18/2017 - 18:17
Description

I just stumbled on this site while refreshing myself on the use of Slater's rules for calculating Zeff for electrons. There are a variety of calculators on there including some for visualizing lattice planes and diffraction, equilibrium, pH and pKa, equation balancing, Born-Landé, radioactive decay, wavelengths, electronegativities, Curie Law, solution preparation crystal field stabilization energy, and more.

I checked and it calculated Zeff correctly but I can't vouch for the accuracy of any of the other calculators. 

Inorganic Chemistry for Geochemistry and Environmental Sciences Fundamentals and Applications by George W. Luther III

Submitted by Rachel Narehood Austin / Barnard College, Columbia University on Wed, 01/04/2017 - 16:10
Description

This is a great new textbook by George Luther III from the University of Delaware.  The textbook represents the results of a course he has taught for graduate students in chemical oceanography, geochemistry and related disciplines.  It is clear that the point of the book is to provide students with the core material from inorganic chemistry that they will  need to explain inorganic processes in the environment.

Crystal Field Theory and Gems--Guided Inquiry

Submitted by Adam Johnson / Harvey Mudd College on Sat, 05/14/2016 - 21:42
Description

The colors of transition metal compounds are highly variable. Aqueous solutions of nickel are green, of copper are blue, and of vanadium can range from yellow to blue to green to violet. What is the origin of these colors? A simple geometrical model known as crystal field theory can be used to differentiate the 5 d orbitals in energy. When an electron in a low-lying orbital interacts with visible light, the electron can be promoted to a higher-lying orbital with the absorption of a photon. Our brains perceive this as color.

Build-Your-Own Molecular Orbitals

Submitted by Anne Bentley / Lewis & Clark College on Fri, 02/19/2016 - 12:44
Description

This is a truly hands-on activity in which students manipulate paper cutouts of carbon atomic orbitals and oxygen group orbitals to identify combinations with identical symmetry and build the carbon dioxide molecular orbital diagram. The activity pairs well with the treatment of MO theory in Miessler, Fischer, and Tarr, Chapter 5. An optional computational modeling component can be added at the end.

Otterbein Symmetry In-Class Activity/Take home activity

Submitted by Kyle Grice / DePaul University on Mon, 01/25/2016 - 21:26
Description

This is an in-class activity I made for my students in a Junior/Senior-level one-quarter inorganic course. 

Unfortunately it was waaay too long for the 1.5 h class (i gave them about 45 min). I recommend taking this and adapting it to a take-home exercise or homework set, which is probably what I will do this coming year. 

Students used Otterbein to look at various structures, starting with low symmetry, working up to very high symmetry structures. I had them go through the "challenge" so they couldn't see the keys at first, but then go back to check their answers. 

Materials Project

Submitted by Barbara Reisner / James Madison University on Fri, 06/12/2015 - 16:58
Description

The Materials Project is part of the Materials Genome Initiative that uses high-througput computing to uncover the properties of inorganic materials.

It's possible to search for materials and their properties

It employs high-throughput computation approaches and IT to create a system that can be used to predict properties and construct phase diagrams andPourbaix diagrams.