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ERIC Number: EJ1033286
Record Type: Journal
Publication Date: 2014-Jul
Pages: 6
Abstractor: As Provided
Reference Count: 32
ISSN: ISSN-0021-9584
Computation of Chemical Shifts for Paramagnetic Molecules: A Laboratory Experiment for the Undergraduate Curriculum
Pritchard, Benjamin P.; Simpson, Scott; Zurek, Eva; Autschbach, Jochen
Journal of Chemical Education, v91 n7 p1058-1063 Jul 2014
A computational experiment investigating the [superscript 1]H and [superscript 13]C nuclear magnetic resonance (NMR) chemical shifts of molecules with unpaired electrons has been developed and implemented. This experiment is appropriate for an upper-level undergraduate laboratory course in computational, physical, or inorganic chemistry. The chemical shift range for paramagnetic systems differs substantially from the well-known range of diamagnetic compounds. Students carried out density functional theory calculations of the chemical shifts of an organic radical and a related closed-shell system. This simple exercise illustrated that a single unpaired electron may result in dramatically different chemical shifts. Organometallic systems were also considered. The chemical shifts of the closed shell molecule ferrocene were compared to those of vanadocene and nickelocene, which afford three and two unpaired electrons, respectively. A natural bonding orbital (NBO) analysis was employed to study the electronic structure of NiCp[subscript 2].
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