Teaching spectroscopy through the use of computer simulation.

Abstract

Spectral analysis of hydrocarbons is an important part of teaching organic chemistry. This field has depended heavily upon infrared spectroscopy (IR) and proton nuclear magnetic resonance spectroscopy ({dollar}\sp1{dollar}H NMR) with some emphasis placed on mass spectroscopy (mass spec) and carbon-13 nuclear magnetic resonance spectroscopy ({dollar}\sp{lcub}13{rcub}{dollar}C NMR). The main use of these concepts, while briefly covered during lecture, is in the identification of unknowns in qualitative organic laboratory sessions. The combination of "wet" qualitative chemical analysis and spectroscopic analysis of a compound makes positive identification of an unknown possible.

While some large universities have teaching laboratories equipped with an IR and an {dollar}\sp1{dollar}H NMR spectrometer, many schools do not have these facilities. Paul Schatz of the University of Wisconsin recognized this problem and designed a software package for computers which simulates two of the most common spectrometers; the Perkin Elmer 1310 IR and the Varian EM 360 NMR.

The primary purpose of this project was to design a workbook which includes an introduction to the spectroscopic methods, and contains appropriate instructions for using the Paul Schatz simulators. The workbook is structured primarily around proton NMR and IR simulators and written predominantly for institutions that do not have instrumentation available to organic students.

In addition to covering IR and proton NMR spectroscopy, the workbook also discusses {dollar}\sp{lcub}13{rcub}{dollar}C NMR and mass spectroscopy. Since the NMR simulator is not designed for {dollar}\sp{lcub}13{rcub}{dollar}C NMR and a mass spec simulator does not exist, the second part of this project involved simulating mass and {dollar}\sp{lcub}13{rcub}{dollar}C NMR spectra that complement the IR and proton NMR spectra available with the simulator software packages. The {dollar}\sp{lcub}13{rcub}{dollar}C NMR and mass spec spectra were saved on disks and accompany the workbook. These supplemental data disks should be especially beneficial to the instructor as mass and {dollar}\sp{lcub}13{rcub}{dollar}C NMR spectra are difficult to acquire.

After completing the workbook, the student should be able to identify all four types of spectra, and successfully operate the instrument simulators.