Date post: | 20-Dec-2015 |
Category: |
Documents |
View: | 220 times |
Download: | 1 times |
CoolMolecules: A Molecular Structure Explorer
Robert M. Hanson, Melanie Casavant, Michael McGuan
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 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
Origin of the Website Project
BCCE 17 (two years ago)
Molecular Origami + Experimental Data Website
(Dr. Bob Hanson) (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• 18th BCCE in Ames, Iowa• Text Books
Project Outcome
• 962 structures
(more than 2x 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