Computation/modeling/simulation

MolView

Description: 

A site for drawing 2D and 3D structures online.  It looks like it will be useful for students, but read the comments under Read More when the warning "The resolved 3D structure can sometimes be inaccurate" appears.  It explains when and why the structure might be incorrect.  It also explains how to fix potential problems.

Ligand-Free Suzuki−Miyaura Coupling Reactions Using an Inexpensive Aqueous Palladium Source: A Synthetic and Computational Exercise for the Undergraduate Organic Chemistry Laboratory

Author(s): 
Hill, N,J.; Bowman, M.D.; Esselman, B.J.; Byron, S.D.; Kreitinger, J.; Leadbeater, N. E.
Author Affiliation: 
Department of Chemistry, University of WisconsinMadison, Madison, Wisconsin 53706-1322, United States
Journal: 
Journal of Chemical Education
Year: 
2014
Volume: 
91
Pages: 
1054-1057
Abstract: 
An inexpensive procedure for introducing the Suzuki–Miyaura coupling reaction into a high-enrollment undergraduate organic chemistry laboratory course is described. The procedure employs an aqueous palladium solution as the catalyst and a range of para-substituted aryl bromides and arylboronic acids as substrates. The coupling reactions proceed rapidly at room temperature using standard glassware and do not require ligands, an inert atmosphere, or specialized equipment. Computational chemistry is used to explore the molecular and electronic structures of typical starting materials and products of the Suzuki–Miyaura coupling.

Why is 1,4-cyclohexadiene stable?

Author(s): 
Daniel J. Berger
Author Affiliation: 
Bluffton University
Abstract: 

Why is 1,4-cyclohexadiene stabilized? Using qualitative perturbation theory to teach conjugation

 

Six-carbon polyenes display quite regular properties, when one compares their stabilities using hydrogenation enthalpies. Each double bond in a conjugated system is worth about 10 kJ/mol in resonance energy, and non-conjugated dienes show no resonance energy. Cyclohexadienes are puzzling: 1,3-cyclohexadiene is less stable, and 1,4-cyclohexadiene is more stable, than corresponding open-chain dienes. Qualitative molecular orbital perturbation theory can be used to explain these anomalies.

ChemCrafter

Description: 

This is an iPad app (only for iPad, I'm afraid!) sponsored by the Chemical Heritage Foundation.

What it does is to simulate an old-time chemistry set, with all the dangerous chemicals. You start with alkali metals in water, and work your way up to heating reactive metals in air with a blowtorch, and mixing alkalic metals with halogens. There's a strong emphasis on BOOM. 

Unfortunately this is not suitable for classroom use, at least for me, because you can't get random access to particular reactions. But it is a lot of fun to play with, and perfectly suitable (recommended) for children.

The YouTube promotional video is below.

https://youtu.be/jlf0UtB8SCw

Simple Jmol demonstration page

Description: 

A simple page demonstrating what can be done using basic Jmol commands. Bob Hanson uses this page in his class. It is set to use Java, which is no problem for classroom demonstrations (and which I only need for the NMR prediction demo). If you need the equivalent in JavaScript because you are using an iPad, use http://chemapps.stolaf.edu/jmol/simple2.htm?USE=HTML5 instead. It is somewhat more limited.