USE OF CHIME (v2) FOR INFRARED SPECTRAL DISPLAY -- INTEGRATION WITH COMPUTATIONAL CHEMISTRY

Robert J. Lancashire, University of the West Indies, Mona, JAMAICA.
Paul M. Lahti, Eric Motyka, University of Massachusetts, Amherst, MA USA.
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Goal

• Use WWW-based methods to maximize understanding, without simply replacing static pictures in print with static pictures on the Web. Connection with computational chemistry is highly desirable, fostering first principles "discovery" of molecular properties and subject to experimental verification.

Method

• Use computational chemistry to predict vibrational modes of organic molecules.
  Use Chime (version 2, MDL Inc.) to visualize organic vibrational modes.
  Use JCAMP-DX viewer (R. J. Lancashire, now part of Chime 2) to link experimental spectra to dynamic pictures of vibrations.

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