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| Autor/inn/en | Simpson, Scott; Autschbach, Jochen; Zurek, Eva |
|---|---|
| Titel | Computational Modeling of the Optical Rotation of Amino Acids: An "in Silico" Experiment for Physical Chemistry |
| Quelle | In: Journal of Chemical Education, 90 (2013) 5, S.656-660 (5 Seiten)Infoseite zur Zeitschrift
PDF als Volltext |
| Sprache | englisch |
| Dokumenttyp | gedruckt; online; Zeitschriftenaufsatz |
| ISSN | 0021-9584 |
| DOI | 10.1021/ed300680g |
| Schlagwörter | Science Instruction; Chemistry; College Science; Undergraduate Study; Computation; Motion; Optics; Molecular Structure; Geometry; Computer Assisted Instruction; Biochemistry; Science Laboratories; Educational Technology; Laboratory Experiments |
| Abstract | A computational experiment that investigates the optical activity of the amino acid valine has been developed for an upper-level undergraduate physical chemistry laboratory course. Hybrid density functional theory calculations were carried out for valine to confirm the rule that adding a strong acid to a solution of an amino acid in the l configuration renders the optical rotation more positive. Correspondingly, if the optical rotation becomes more negative, the amino acid is of the "D" configuration. The students employed the open-source molecular editor Avogadro to build the molecules, conduct conformer searches, and calculate the energies of the conformers with a molecular mechanics force field. Subsequent geometry optimizations and optical rotation calculations were performed with a quantum chemistry program, using the WebMO graphical interface. The role of the solvent in stabilizing the zwitterionic form of an amino acid was investigated. (Contains 2 figures and 1 table.) (As Provided). |
| Anmerkungen | Division of Chemical Education, Inc and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc |
| Erfasst von | ERIC (Education Resources Information Center), Washington, DC |
| Update | 2017/4/10 |
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