2. CoolMolecules: A Molecular Structure Explorer Robert M. Hanson, Melanie Casavant, Michael McGuan

3. Goals of Presentation Basic background: “data driven” chemistry Origin of the website project Goals of the project The site creation process Project outcome Future directions

4. Basic Background

6. St. Olaf College Chemistry 123 Dr. Hanson’s Molecular Origami text

7. observe numerical data turn numerical data into a 3D shape make a hypothesis to explain the shapes (VSEPR theory) test VSEPR theory (predict the shape of more molecules) check predictions with experimental data

8. Origin of the Website Project

9. BCCE 17 (two years ago) Molecular Origami + Experimental Data Website (Dr. Bob Hanson) (Dr. Scot Wherland)

10. Goals of the Project

11. Complete the database Include biologically relevant molecules Create a widely available, useful interface for the experimental data Make database useful in a classroom setting

12. The Creation Process

13. Research New data: A U of M field trip Cambridge Structural Database Interface: Switching to Jmol

14. Displaying Molecules in 3D Chime: Browser plug-in: must be installed Reads data from file Cannot display vibrating molecules No longer being developed Ugly colors

15. An Alternative to Chime Jmol: Java applet: runs on all computers with Java enabled Generates a rotatable 3D structure from user input Actively being developed Open source

16. Incorporating Vibration: Text Books Jmol development team Educational Applications: J-CHEMED list serve High Schools in the area A trip to Carleton 18 th BCCE in Ames, Iowa Text Books

17. Stages of Development Designing an “Interactive Periodic Table” Searching by various criteria Development of abbreviated databases Incorporating vibration modes Adding new molecules Developing suggested classroom activities

18. Project Outcome

19. 962 structures (more than 2x as many as we began with) Vibrational modes Dropped the biological molecules for the time being

20. 5 versions of the database (entry level, expanded valence, metals, aromatic complexes, full database) Searchable by atoms, bond type and length, shape and text 20 suggested classroom activities

21. Drum Roll Please…. http://www.stolaf.edu/depts/chemistry/mo/struc

22. Future Directions

23. Open source project Biologically oriented database Editing the suggested activities Publication in the Journal of Chemical Education

24. Acknowledgements Miguel Howard (head of jmol development team) The teachers that have given us feedback Dr. Hanson (for staying up in the wee hours of the morning to do the programming I would never want to do myself) All the little people in my life that have helped me come so far

25. THE END