Cool Molecules Teaching Molecular Structure with the Cambridge
Cool. Molecules: Teaching Molecular Structure with the Cambridge Structural Database Robert M. Hanson, Melanie Casavant, and Michael Mc. Guan St. Olaf College, Northfield, MN http: //www. stolaf. edu/people/hansonr Scot Wherland Washington State University http: //www. chem. wsu. edu/Faculty/wherland. html 20 th Biennial Conference on Chemical Education Indiana University July 30, 2008
Goals of This Presentation • Background: “Data-Driven” Chemistry • Origin of the Cool. Molecules Project • Goals of the Project • Project Outcomes • Future Directions
Background: “Data-Driven” Chemistry generate data extrapolate hypotheses analyze data generate hypotheses
Background: “Data-Driven Chemistry” • Start with raw data • Transform the data into meaningful information • Create actual paper 3 D model R. M. Hanson, S. A. Bergman, "Data-Driven Chemistry: Making Molecular Models (Literally) from Electron Diffraction Data”, J. Chem. Educ. 1994, 150
Background: “Molecular Origami” • St. Olaf College Chemistry 123 • Start with handheld models • Develop concepts as needed http: //www. stolaf. edu/people/hansonr/mo/acs 2001
Background: “Molecular Origami” normal quartz http: //www. stolaf. edu/people/hansonr/mo/acs 2001/models. htm
Background: “Molecular Origami” http: //www. stolaf. edu/people/hansonr/mo/acs 2001/models. htm
Background: “Molecular Origami” http: //www. stolaf. edu/people/hansonr/mo/acs 2001/models. htm
Background: “Molecular Origami” http: //www. stolaf. edu/depts/chemistry/mo/struc/data/f-xef 8 a. mol
Background: “Molecular Origami” http: //www. stolaf. edu/depts/chemistry/mo/struc/data/f-xef 8 a. pdf
Background: “Molecular Origami” 150, 000: 1 hydrodroxyapatite model (New Museum of Contemporary Art, New York, NY) http: //www. stolaf. edu/people/hansonr/mo
Background: focus on analysis generate data (experimental) analyze data (identify trends) extrapolate hypothesis (predict shapes) generate hypothesis (explain shapes and trends)
Origin of the Project: BCCE 17 Molecular Origami (Bob Hanson) + Crystal Structure Database (Scot Wherland) = Cool. Molecules: A Molecular Structure Explorer http: //www. stolaf. edu/depts/chemistry/mo/struc
Goals of the Cool. Molecules Project • 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
Cool. Molecules Project Outcomes: the site http: //www. stolaf. edu/depts/chemistry/mo/struc
Cool. Molecules Project Outcomes: methods 92 electron diffraction (includes all known structures < 1950) 11 infrared spectroscopy 39 microwave spectroscopy 29 neutron diffraction 3 18 raman spectroscopy ultraviolet spectroscopy 774 x-ray diffraction (733 from CSD) -------------- 962 total structures http: //www. stolaf. edu/depts/chemistry/mo/struc
Cool. Molecules Project Outcomes: interface http: //www. stolaf. edu/depts/chemistry/mo/struc
Cool. Molecules Project Outcomes: results http: //www. stolaf. edu/depts/chemistry/mo/struc
Cool. Molecules Project Outcomes: options http: //www. stolaf. edu/depts/chemistry/mo/struc
Cool. Molecules Project Outcomes: selection http: //www. stolaf. edu/depts/chemistry/mo/struc
Cool. Molecules Search Results: tabulation http: //www. stolaf. edu/depts/chemistry/mo/struc
Cool. Molecules Search Results: visualization http: //www. stolaf. edu/depts/chemistry/mo/struc
Cool. Molecules Search Results: all to scale http: //www. stolaf. edu/depts/chemistry/mo/struc
Cool. Molecules Search Results: all H atoms are present http: //www. stolaf. edu/depts/chemistry/mo/struc
Cool. Molecules Search Results: Jmol allows easy exploration http: //www. stolaf. edu/depts/chemistry/mo/struc
Cool. Molecules Search Results: just double-click for distances http: //www. stolaf. edu/depts/chemistry/mo/struc
Cool. Molecules Search Results: …or angles http: //www. stolaf. edu/depts/chemistry/mo/struc
Just a few of the “cool” structures: http: //www. stolaf. edu/depts/chemistry/mo/struc
Just a few of the “cool” structures: http: //www. stolaf. edu/depts/chemistry/mo/struc
Just a few of the “cool” structures: http: //www. stolaf. edu/depts/chemistry/mo/struc
Just a few of the “cool” structures: http: //www. stolaf. edu/depts/chemistry/mo/struc
Just a few of the “cool” structures: http: //www. stolaf. edu/depts/chemistry/mo/struc
Just a few of the “cool” structures: http: //www. stolaf. edu/depts/chemistry/mo/struc
Just a few of the “cool” structures: http: //www. stolaf. edu/depts/chemistry/mo/struc
Just a few of the “cool” structures: http: //www. stolaf. edu/depts/chemistry/mo/struc
Just a few of the “cool” structures: http: //www. stolaf. edu/depts/chemistry/mo/struc
Just a few of the “cool” structures: http: //www. stolaf. edu/depts/chemistry/mo/struc
Just a few of the “cool” structures: http: //www. stolaf. edu/depts/chemistry/mo/struc
Just a few of the “cool” structures: http: //www. stolaf. edu/depts/chemistry/mo/struc
Cool. Molecules Project Outcomes: Activities http: //www. stolaf. edu/depts/chemistry/mo/struc
Page Activity, 2007/2008 intro explore help Topic 1 Topic 2 Topic 10 http: //www. stolaf. edu/depts/chemistry/mo/struc
Topic 1 – Uncertainty -- 949 hits http: //www. stolaf. edu/depts/chemistry/mo/struc
Topic 2 – SHAPES -- 576 hits http: //www. stolaf. edu/depts/chemistry/mo/struc
Topic 10 – VSEPR -- 290 hits http: //www. stolaf. edu/depts/chemistry/mo/struc
Month-By-Month 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
Acknowledgments: Funding for this project was provided by the Howard Hughes Medical Institute and St. Olaf College Many thanks to CCDC for the permission to use CSD data in this public context http: //www. stolaf. edu/depts/chemistry/mo/struc
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