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