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ERIC Number: EJ981250
Record Type: Journal
Publication Date: 2012-Feb
Pages: 5
Abstractor: As Provided
ISSN: ISSN-0021-9584
Using Molecular Modeling in Teaching Group Theory Analysis of the Infrared Spectra of Organometallic Compounds
Wang, Lihua
Journal of Chemical Education, v89 n3 p360-364 Feb 2012
A new method is introduced for teaching group theory analysis of the infrared spectra of organometallic compounds using molecular modeling. The main focus of this method is to enhance student understanding of the symmetry properties of vibrational modes and of the group theory analysis of infrared (IR) spectra by using visual aids provided by computer molecular modeling. It can be implemented in an upper-level inorganic chemistry course. Using molecular modeling techniques, students are able to calculate the IR spectra of organometallic compounds and watch the animated movies of vibrational modes in action. Visual images of vibrational modes help students to identify the characteristic peaks in an IR spectrum and enable them to see the symmetry properties of vibrational modes and understand the physical meaning of the irreducible representations of the vibrational modes. In addition, the visual images of vibrational modes help students to understand why some of the vibrational modes are IR active whereas others are not. Results of sample calculations using both semiempirical and density functional theory methods are discussed. Student evaluations on the teaching method are also presented. (Contains 4 tables and 1 figure.)
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:; Web site:
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A