Spectral Animation Robert J. Lancashire, University of the West Indies, Mona, JAMAICA. Paul M. Lahti, Eric Motyka, University of Massachusetts, Amherst, MA USA. (select underlined passages to connect)

The links below are devoted to visualizing molecular vibrations using a web browser plugin called Chime. This plugin also allows for an interactive manipulation of the spectra obtained for the given molecules. This plugin can be downloaded for free from the MDL web site where further information on the plugin and links to other web sites are available. The pages linked below are set up so that the lead page displays the FTIR spectra and from this page any of the visualized vibrations of the molecule can be accessed by clicking on their link in the table. It should be noted that the wavenumber of the vibrations in the tables are exaggerated somewhat which comes from the fact that semi-empirical calculations were performed to obtain them using the computational programs Spartan, Hyperchem, or Gaussian.

More details can be found at our link describing how these pages were created!

To view these demos, you need a PC with IE or Netscape, and you must install
the Chime plugin (version 2.0) from MDL

Test Molecules

Note that the individual peak analysis gives the computed vibrational peak positions,
which are typically overestimated by about 18-22%!

• Go to the Northeast Regional Molecule Modeling Workshop page for info on using computational modeling in the curriculum.
• Go the the University of the West Indies (Mona) Chemistry Department page for more info on projects like this.
• Find out more about the JCAMP-DX standard for spectroscopic file format.