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Collaborative Physical Chemistry Projects Involving Computational Chemistry

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Jerry J. Howe

Department of Chemistry, Converse College, Spartanburg, SC 29302

Lisa S. Lever

Department of Chemistry, University of South Carolina Spartanburg, Spartanburg, SC 29303

David M. Whisnant

Department of Chemistry, Wofford College, Spartanburg, SC 29303

J. Chem. Educ., 2000, 77 (2), p 199

DOI: 10.1021/ed077p199

Publication Date (Web): February 1, 2000

Abstract

The physical chemistry classes from three colleges have collaborated on two computational chemistry projects using Quantum CAChe 3.0 and Gaussian 94W running on Pentium II PCs. Online communication by email and the World Wide Web was an important part of the collaboration. In the first project, students used molecular modeling to predict benzene derivatives that might be possible hair dyes. They used PM3 and ZINDO calculations to predict the electronic spectra of the molecules and tested the predicted spectra by comparing some with experimental measurements. They also did literature searches for real hair dyes and possible health effects. In the final phase of the project they proposed a synthetic pathway for one compound. In the second project the students were asked to predict which isomer of a small carbon cluster (C3, C4, or C5) was responsible for a series of IR lines observed in the spectrum of a carbon star. After preliminary PM3 calculations, they used ab initio calculations at the HF/6-31G(d) and MP2/6-31G(d) level to model the molecules and predict their vibrational frequencies and rotational constants. A comparison of the predictions with the experimental spectra suggested that the linear isomer of the C5 molecule was responsible for the lines.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Feature):

Computer Bulletin Board

Keywords (Pedagogy):

Collaborative / Cooperative Learning

Keywords (Subject):

Computational Chemistry

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