Cart
Article
Conformer Hunting: An Open-Ended Computational Chemistry Exercise That Expresses Real-World Complexity and Student Forethought
Hi-Res PDFPurchase the full-text
- PDF/HTML,
figures/images,
references and tables,
(where available)
Abstract
A computational chemistry project suitable for both graduate and undergraduate classes has been developed, tested, and implemented successfully over the course of 10 years. In this project we ask students the following simple question: "Which conformer searching strategy in Spartan is the best?" To answer this question the students need to develop a working definition of what "best" means within the context of the project, design their own experiments that can address that question most suitably, carry out the calculations to derive a compelling answer, and then write their results in the form of a research paper. In addition to teaching students about potential energy surfaces, molecular modeling techniques, and stereochemistry, the pedagogical advantages of this computational chemistry exercise compared to others published in this Journal are that it (i) requires a significant amount of student forethought in addition to afterthought by forcing students to design their own experiments, (ii) demonstrates real-world levels of complexity by using molecules having multiple rotatable bonds, (iii) allows for student creativity that is missing in most other published exercises, (iv) focuses on writing in the curriculum.
Keywords (Audience):
Upper-Division UndergraduateKeywords (Domain):
Physical ChemistryKeywords (Feature):
Computer Bulletin BoardKeywords (Pedagogy):
Communication / WritingKeywords (Subject):
Computational ChemistryCiting Articles
Citation data is made available by participants in CrossRef's Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in SciFinder.
This article has been cited by 3 ACS Journal articles (3 most recent appear below).
Cis and Trans Isomerization in Cyclic Alkenes: A Topic for Discovery Using the Results of Molecular Modeling
Susan E. Barrows and Thomas H. EberleinJournal of Chemical Education2004 81 (10), 1529Cis and Trans Isomerization in Cyclic Alkenes: A Topic for Discovery Using the Results of Molecular Modeling
Susan E. Barrows and Thomas H. EberleinJournal of Chemical Education2004 81 (10), 1529Beginning organic chemistry students are often taught the generalizations that alkenes are planar and that cis alkenes are less stable than their trans isomers. An exception to these rules occurs in cycloalkenes of fewer than eleven members, wherein cis ...
Molecular Modeling of Environmentally Important Processes: Reduction Potentials
Donald G. Truhlar and Christopher J. Cramer , Anne Lewis and John A. BumpusJournal of Chemical Education2004 81 (4), 596Molecular Modeling of Environmentally Important Processes: Reduction Potentials
Donald G. Truhlar and Christopher J. Cramer , Anne Lewis and John A. BumpusJournal of Chemical Education2004 81 (4), 596Instructional interest at the undergraduate and graduate levels in computational quantum chemistry and molecular modeling as it applies to environmentally important processes is increasing. This is a reflection of the research interest in this emerging ...
A Cooperative Molecular Modeling Exercise—The Hypersurface as Classroom
Christopher J. Cramer , Bethany L. Kormos , Paul Winget , Vanessa M. Audette , Jeremy M. Beebe , Carolyn S. Brauer , W. Russ Burdick , Eric W. Cochran , Brian L. Eklov , Timothy J. Giese , Yongseok Jun , Lakshmi S. D. Kesavan , Christopher R. Kinsinger , Mickail E. Minyaev , Ramkumar Rajamani , Jonathon S. Salsbury , John M. Stubbs , Jack T. Surek , Jason D. Thompson , Vincent A. Voelz , Collin D. Wick and Ling ZhangJournal of Chemical Education2001 78 (9), 1202A Cooperative Molecular Modeling Exercise—The Hypersurface as Classroom
Christopher J. Cramer , Bethany L. Kormos , Paul Winget , Vanessa M. Audette , Jeremy M. Beebe , Carolyn S. Brauer , W. Russ Burdick , Eric W. Cochran , Brian L. Eklov , Timothy J. Giese , Yongseok Jun , Lakshmi S. D. Kesavan , Christopher R. Kinsinger , Mickail E. Minyaev , Ramkumar Rajamani , Jonathon S. Salsbury , John M. Stubbs , Jack T. Surek , Jason D. Thompson , Vincent A. Voelz , Collin D. Wick and Ling ZhangJournal of Chemical Education2001 78 (9), 1202A molecular modeling exercise and an associated exam that have both competitive and cooperative learning aspects are described. Collaborative efforts are facilitated by Web-based information management. The exercise/exam is appropriate for use in ...
Tools
-
Add to Favorites
-
Download Citation
-
Email a Colleague -
Permalink
Order Reprints
Rights & Permissions
Citation Alerts
History
- Received: August 03, 2009
ACS
Network
Facebook
Tweet This
CiteULike
Newsvine
Digg This
Delicious
