25 Mar 2017

KINETICS - Computations vs. Experiment

In-Class Activity

Submitted by Teresa J Bixby, Lewis University
Categories
Prerequisites: 
Corequisites: 
Course Level: 
Topics Covered: 
Subdiscipline: 
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. 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.&nbsp;</p><p>The rest of the activity is completed as an assignment. Other anions attack CH&lt;sub&gt;3&lt;/sub&gt;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.&nbsp;</p><p>SN2 reactions with more complex molecuels may be more illustrative.&nbsp;</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.&nbsp;</p>

AttachmentSize
PDF icon KINETICS – Spartan Activity.pdf645.47 KB
Learning Goals: 

- 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

Equipment needs: 

Need to have access to Spartan Student.

Implementation Notes: 

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.

Time Required: 
50 min + out-of-class assignment (~5 days)
Evaluation
Evaluation Methods: 

- 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

 

These Learning Objectives will be assessed on a subsequent exam.

Evaluation Results: 

Most students did not have a problem determining the rate constant from the activation energy (from an energy diagram). From what mistakes there were, the most common mistake was choosing the wrong starting energy (choosing the product energy rather than the reactant energy to start). Most students were also able to determine the rate constant from experimental data, especially if there were clearly 2 experiments where only one reactant concentration was doubled for each reactant. Changing the factor by which the reactant concentration changed (1.3 for example), or including experimental data where two reactant concentrations changed at the same time, seemed to cause more problems. 

Creative Commons License: 
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