|
|
| Home > JCE Print > Journal of Chemical Education > Issues >
2000
>
May
> |
|
Information • Textbooks • Media • Resources
|
|
Computer Bulletin Board
|
|
Interactive Visualization of Infrared Spectral Data: Synergy of Computation, Visualization, and Experiment for Learning Spectroscopy
|
Paul M. Lahti and Eric J. Motyka
Department of Chemistry, University of Massachusetts, Amherst, MA 01003
Robert J. Lancashire
Department of Chemistry, University of the West Indies, Mona, Kington 7, Jamaica
|
|
May 2000
Vol. 77 No. 5
p. 649
|
|
|
|
|
|
|
| Abstract |
|
A straightforward procedure is described to combine computation of molecular vibrational modes using commonly available molecular modeling programs with visualization of the modes using advanced features of the MDL Information Systems Inc. Chime World Wide Web browser plug-in. Minor editing of experimental spectra that are stored in the JCAMP-DX format allows linkage of IR spectral frequency ranges to Chime molecular display windows. The spectra and animation files can be combined by Hypertext Markup Language programming to allow interactive linkage between experimental spectra and computationally generated vibrational displays. Both the spectra and the molecular displays can be interactively manipulated to allow the user maximum control of the objects being viewed. This procedure should be very valuable not only for aiding students through visual linkage of spectra and various vibrational animations, but also by assisting them in learning the advantages and limitations of computational chemistry by comparison to experiment.
|
| Supplement |
A set of files that will demonstrate the acetophenone animations, when used with an appropriate browser, plug-ins, and operating system, is available.
|
 Contents |
|
| Download |
|
|
| More Information |
Citation |
Lahti, Paul M.; Motyka, Eric J.; Lancashire, Robert J. J. Chem. Educ. 2000 77 649.
|
Keywords |
Inquiry-Based / Discovery Method; Internet; IR Spectroscopy
|
History |
Created:
Last Updated: |
March 31, 2000
August 31, 2005
|
|
|
|
|
|
| Home > JCE Print > Journal of Chemical Education > Issues >
2000
>
May
> Page
649
|
|
|
| JCE HS CLIC |
|
Our Secondary School editors work hard to distill all the JCE materials to produce a fraction of particular interest to high school teachers. We call it CLIC.
|
| Contributions Welcome |
| JCE welcomes your submission |
| Advertisers |
| In recent years we have worked hard to better match our advertisers with our readers. When shopping for chemistry education materials, visit our advertisers' WWW sites first. |
| Be An Ambassador |
| Take JCE along on your outreach missions. Copies of the Journal, guest access to JCE Online, our publications catalog, and more are available for your participants. |
|
