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Coupling Molecular Modeling to the Traditional "IR-ID" Exercise in the Introductory Organic Chemistry Laboratory
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Abstract
This exercise integrates the infrared unknown identification ("IR-ID") experiment common to most organic laboratory syllabi with computer molecular modeling. In this modification students are still required to identify unknown compounds from their IR spectra, but must additionally match some of the absorptions with computed frequencies they generate from computer molecular models. They then use animation of the corresponding bonds in the model to obtain descriptions of the observed vibrations. This affords a vivid conception of the dynamic nature of covalent bonding that is not available from the traditional experiments. The computational exercises also provide students with a method for assigning IR absorptions to specific molecular vibrations when no reference is available. The animations also demonstrate the fundamental fact that all the bonds in a given molecule vibrate even if some of them do not absorb IR radiation. Suggestions are made for the types of compounds to be used and the computational software needed. Advice is also given on how to configure the experiments, computations, and networking so that time is not an issue. Emphasis is on the IR experiment, and a high level of computational chemistry expertise is not required.
Keywords (Audience):
Second-Year UndergraduateKeywords (Domain):
Organic ChemistryKeywords (Pedagogy):
Computer-Based LearningKeywords (Subject):
Computational ChemistryCiting Articles
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This article has been cited by 3 ACS Journal articles (3 most recent appear below).
IR Cards: Inquiry-Based Introduction to Infrared Spectroscopy
Jacqueline Bennett and Tabetha ForsterJournal of Chemical Education2010 87 (1), 73-77IR Cards: Inquiry-Based Introduction to Infrared Spectroscopy
Jacqueline Bennett and Tabetha ForsterJournal of Chemical Education2010 87 (1), 73-77As infrared spectroscopy (IR) is frequently used in undergraduate organic chemistry courses, an inductive introduction to IR spectroscopy that uses index cards printed with spectra, structures, and chemical names is described. Groups of students are given ...
JCE Concept Connections: Computational Molecular Modeling
Xavier Prat-Resina and Bernadette CaldwellJournal of Chemical Education2009 86 (8), 958JCE Concept Connections: Computational Molecular Modeling
Xavier Prat-Resina and Bernadette CaldwellJournal of Chemical Education2009 86 (8), 958The Journal has published many resources on computational molecular modeling and using this approach with organic chemistry.
Integrating Computational Molecular Modeling into the Undergraduate Organic Chemistry Curriculum
Allen D. Clauss and Stephen F. NelsenJournal of Chemical Education2009 86 (8), 955Integrating Computational Molecular Modeling into the Undergraduate Organic Chemistry Curriculum
Allen D. Clauss and Stephen F. NelsenJournal of Chemical Education2009 86 (8), 955An instructional unit is described for integrating computational molecular modeling into the undergraduate organic chemistry laboratory curriculum. The approach emphasizes use of computational modeling as a readily available, efficient tool for ...
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- Received: August 03, 2009
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