<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<sub>3</sub>Cl + Cl- --> Cl- + CH<sub>3</sub>Cl. Any questions about how to use the program or descriptions of the levels of theory are given during the class period. The questions, class discussion, and Spartan tutorial for the first reaction can be compelted in one 50 min period. </p><p>The rest of the activity is completed as an assignment. Other anions attack CH<sub>3</sub>Cl and students consider which product is more stable. They also compare the computational rate constant for OH- attacking with a rate constant determined from experimental data. They find that Spartan is good for molecular modeling but the absolute value of the energies of the transition states are inaccurate. </p><p>SN2 reactions with more complex molecuels may be more illustrative. </p><p>In the future we hope to develop this activity into an in-class prelab where then students can collect the experimental data on their own. </p>
- use Spartan to build molecules and a transition state
- determine the activation energy of a reaction from an energy diagram
- determine the rate constant for the reaction from the activation energy
- determine the rate law and rate constant for a reaction from experimental data
- relate reactant and product energies to leaving group character
- compare computation to experiment
Need to have access to Spartan Student.
Building the transition state seems to be the most confusing part for General Chemistry students who have not used Spartan before. Encouraging them to limit twirling the molecule around a lot before they have completed this step seems to help. I intend to clarify these instructions before the next implementation.
A different base molecule may yield better agreement with experimental data. This will aslo be explored before the next implementation.