Cool Molecules A Molecular Structure Explorer Robert M
Cool. Molecules: A Molecular Structure Explorer Robert M. Hanson, Melanie Casavant, Michael Mc. Guan
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
Basic Background
• St. Olaf College Chemistry 123 • Dr. Hanson’s Molecular Origami text
observe numerical data turn numerical data into a 3 D shape test VSEPR theory (predict the shape of more molecules) make a hypothesis to explain the shapes (VSEPR theory) check predictions with experimental data
Origin of the Website Project
BCCE 17 (two years ago) Molecular Origami + (Dr. Bob Hanson) Experimental Data Website (Dr. Scot Wherland)
Goals of the Project
• Complete the database • Include biologically relevant molecules • Create a widely available, useful interface for the experimental data • Make database useful in a classroom setting
The Creation Process
Research New data: • A U of M field trip • Cambridge Structural Database Interface: • Switching to Jmol
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
Project Outcome
• 962 structures (more than 2 x as many as we began with) • Vibrational modes • Dropped the biological molecules for the time being
• 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
Drum Roll Please…. http: //www. stolaf. edu/depts/chemistry/mo/struc
Future Directions
• Open source project • Biologically oriented database • Editing the suggested activities • Publication in the Journal of Chemical Education
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
THE END
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