This began as an idea for the NERMMW June 1998 workshop. For the follow-up meeting in January 1999, some guidelines and objectives were prepared for the use of these animations in teaching spectroscopy and the details for the method of preparation of simple web pages given. Further details coming from the workshop can be viewed at the Amherst (U Mass) Chemistry site and at the Microbiology site.
Since CHIME version 2 can display both spectra and molecular graphics and link between the two, then why not use hyperlinks from the spectrum to show the origin of the peaks. Popular molecular modelling packages such as SPARTAN, HYPERCHEM and GAUSSIAN can perform vibrational analysis calculations.
Using their output and VIBREAD.EXE (written by Prof P. Lahti at U Mass), XYZ files were produced showing the predicted fundamental vibrations.
Note that the individual peak analysis gives the computed vibrational peak positions, which are typically overestimated by about 18-22%!
The FTIR spectra were recorded and saved as JCAMP-DX files and header lines added to make the links between the spectrum and molecular graphic display. Clicking on a (major) peak in the IR should cause an animation file to be loaded showing that vibrational mode.
Fully worked samples available so far include:
Now test your ability at assigning peaks by trying cyclohexene and/or 1,3-dimethoxybenzene and/or n-octanol and/or paracetamol.
For some background on IR modes of vibration see the animations of the different types e.g. symmetric, asymmetric, scissors, etc.
A set of animations showing Mass Spectrum fragmentation using CHIME 2 has been developed as well.
Created and maintained by Robert John Lancashire,
The Department of Chemistry, University of the West Indies,
Mona Campus, Kingston 7, Jamaica.
Created June 1998. Last modified 15th October 1999.
URL: http://wwwchem.uwimona.edu.jm:1104/spectra/iranim/index.html