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Integrating Computational Chemistry and Molecular Modeling into the Undergraduate Chemistry Curriculum.


A Symposium Report
Harry E. Pence
SUNY Oneonta

Note: This article was scanned using OCR from the Spring 1997 CCCE Newsletter. Please contact us if you identify any OCR errors.
At the spring, 1998 meeting of the American Chemical Society in Dallas, Texas, the Committee on Computers in Chemical Education sponsored a symposium entitled, "Integrating Computational Chemistry and Molecular Modeling into the Undergraduate Chemistry Curriculum." The following description is intended to briefly review that symposium(with apologies to the various presenters for compressing their papers so much).
Molecular modeling and computational chemistry have become standard tools for many industrial and synthetic chemists. The decrease in the price of computer hardware and soflware has made it increasingly possible to include this type of material in the undergraduate program, but it is not yet clear how this material can best be integrated into an already crowded curriculum. Thus, it was not surprising that a wide variety of different approaches are in use by the institutions represented at this symposium.
Many of the papers described efforts to introduce molecular modeling into existing courses. For example, both the University of Northern Colorado (Greeley, CO) and Clarke College (Dubuque, A) use molecular modeling in the general chemistry course. Texas A & M University (College Station, TX) teaches molecular modeling in the introductory organic labs, and the University of Hartford (West Hartford, CT) teaches this material in an upper-level synthesis course. On the other hand, Lebanon Valley College (Annville, PA) incorporates molecular modeling into all levels of the curriculum through the laboratory work.
The same diversity was found among the schools that are introducing computational chemistry. The University of Michigan (Ann Arbor, Ml) has added computational chemistry into several courses  in its curriculum, but especially the Structured Study Groups, that are the basis of the Honors section of the undergraduate Structure and Reactivity course. Michigan State University also has been merging computational chemistry into existing courses and is developing an undergraduate specialization in computational chemistry.
The University of St. Thomas (Houston, TX) introduces computational techniques to students in the physical chemistry course, by doing normal mode analysis. Rather than attempting to integrate computational chemistry into existing courses, Valdosta State University (Valdosta, GA)is developing a new required course.
The symposium also included some industrial representatives. The Wavefunction Corp. (Irving, CA), well known for its modeling software, has developed a workbook with experiments and demonstrations for use inorganic courses, and a speaker from SUNY Oswego demonstrated a new, inexpensive molecular modeling program.
Many of the questions during the discussion concerned what level of the curriculum was best for introducing these sophisticated topics. Some speakers felt it was better to delay until students had enough background to fully understand what they were doing, whereas others proposed to introduce the material early in the curriculum, so that students would become familiar with these methods early in their chemical careers.
These symposia papers, and the discussion that accompanied them, raise some fundamental queslions argument that we should not teach advanced techniques, like computational chemistry and molecular modeling, until students have the mathematical background and maturity to better understand them, is both reasonable and attractive. The opposing arguments are, however, also very compelling.
It has become traditional to teach chemistry in a recursive manner, that is, to return to the same topic at different levels of the curriculum in increasing levels of detail. Perhaps the best example here is atomic structure. Very few students really understand the orbital diagrams in general chemistry, but these experiences lay the groundwork for a more indepth treatment in physical chemistry and other advanced courses. Should a similar approach be used with molecular modeling?
General chemistry, and even organic, are mainly service courses, where students majoring in other sciences pick up enough modern chemistry to serve as a basis for their majors. Since these students don't normally take advanced chemistry courses, can we overlook the possibility to introduce them to molecular modeling, one of the most powerful tools of modern chemistry?
The discussion in this symposium clearly has ramifications far beyond a single scientific meeting. These opposing viewpoints will continue to be. expanded and debated. This symposium represents a early step in what will surely become a more extensive dialogue in the years ahead.
10/20/98 to 10/24/98