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ERIC Number: EJ1104138
Record Type: Journal
Publication Date: 2016-Jun
Pages: 4
Abstractor: As Provided
ISSN: ISSN-0021-9584
Determining the Structure of Oxalate Anion Using Infrared and Raman Spectroscopy Coupled with Gaussian Calculations
Peterson, Karen I.; Pullman, David P.
Journal of Chemical Education, v93 n6 p1130-1133 Jun 2016
A laboratory project for the upper-division physical chemistry laboratory is described, and it combines IR and Raman spectroscopies with Gaussian electronic structure calculations to determine the structure of the oxalate anion in solid alkali oxalates and in aqueous solution. The oxalate anion has two limiting structures whose vibrational spectra have distinct differences: planar with D[subscript 2h] symmetry and nonplanar with D[subscript 2d] symmetry. In the former case, the IR and Raman spectra are complementary. Students measure the IR and Raman spectra of solid Na[subscript 2]C[subscript 2]O[subscript 4], K[subscript 2]C[subscript 2]O4, and Cs[subscript 2]C[subscript 2]O[subscript 4], and a nearly saturated aqueous solution of K[subscript 2]C[subscript 2]O[subscript 4]. They also carry out Gaussian calculations on the oxalate anion to predict the vibrational wavenumbers of both the planar and nonplanar structures and use the results to assign the spectra. By considering their results for the four samples, they decide on the oxalate structure in each and defend their choice in a report. The complexity of the project immerses the students in vibrational spectroscopy so that they learn the subject at a deeper level.
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; Postsecondary Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A
Grant or Contract Numbers: N/A