coolmolecules: teaching molecular structure with the cambridge structural database
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CoolMolecules: Teaching Molecular Structure with the Cambridge
Structural Database
Robert M. Hanson, Melanie Casavant, and Michael McGuanSt. Olaf College, Northfield, MN
http://www.stolaf.edu/people/hansonr
Scot WherlandWashington State University
http://www.chem.wsu.edu/Faculty/wherland.html
20th Biennial Conference on Chemical EducationIndiana University
July 30, 2008
Goals of This Presentation
• Background: “Data-Driven” Chemistry
• Origin of the CoolMolecules Project
• Goals of the Project
• Project Outcomes
• Future Directions
generate data analyze data
generate hypothesesextrapolate hypotheses
Background: “Data-Driven” Chemistry
• Start with raw data
• Transform the data into meaningful information
• Create actual paper 3D model
Background: “Data-Driven Chemistry”
R. M. Hanson, S. A. Bergman, "Data-Driven Chemistry: Making Molecular Models (Literally) from Electron Diffraction Data”, J. Chem. Educ. 1994, 150
• St. Olaf College Chemistry 123
• Start with hand-held models
• Develop concepts as needed
Background: “Molecular Origami”
http://www.stolaf.edu/people/hansonr/mo/acs2001
Background: “Molecular Origami”
http://www.stolaf.edu/people/hansonr/mo/acs2001/models.htm
normal quartz
Background: “Molecular Origami”
http://www.stolaf.edu/people/hansonr/mo
150,000,000:1 hydrodroxyapatite model (New Museum of Contemporary Art, New York, NY)
generate data(experimental)
analyze data(identify trends)
generate hypothesis(explain shapes
and trends)
extrapolate hypothesis(predict shapes)
Background: focus on analysis
Molecular Origami + Crystal Structure Database (Bob Hanson) (Scot Wherland)
Origin of the Project: BCCE17
= CoolMolecules: A Molecular Structure Explorer
http://www.stolaf.edu/depts/chemistry/mo/struc
• Expand Scot’s database using CSD• Include foldable “Molecular Origami”
models • Create a widely available, easy interface
for searching the experimental data• Provide strategies for making the
database useful in a classroom setting
Goals of the CoolMolecules Project
http://www.stolaf.edu/depts/chemistry/mo/struc
92 electron diffraction (includes all known structures < 1950)
11 infrared spectroscopy
39 microwave spectroscopy
29 neutron diffraction
3 raman spectroscopy
18 ultraviolet spectroscopy
774 x-ray diffraction (733 from CSD)
----- -----------------------
962 total structures
CoolMolecules Project Outcomes: methods
http://www.stolaf.edu/depts/chemistry/mo/struc
CoolMolecules Search Results: all H atoms are present
http://www.stolaf.edu/depts/chemistry/mo/struc
CoolMolecules Search Results: Jmol allows easy exploration
http://www.stolaf.edu/depts/chemistry/mo/struc
CoolMolecules Search Results: just double-click for distances
Page Activity, 2007/2008
introexplore
helpTopic 1
Topic 2Topic 10
http://www.stolaf.edu/depts/chemistry/mo/struc
Summary:• Close to 1000 “cool” molecules
• Over 700 from the CSD
• Moderate activity
• Fun interface – about 33% of sessions involve Jmol
http://www.stolaf.edu/depts/chemistry/mo/struc
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