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ERIC Number: EJ1014568
Record Type: Journal
Publication Date: 2013-May
Pages: 4
Abstractor: As Provided
ISSN: ISSN-0021-9584
Factors Affecting Energy Barriers for Pyramidal Inversion in Amines and Phosphines: A Computational Chemistry Lab Exercise
Montgomery, Craig D.
Journal of Chemical Education, v90 n5 p661-664 May 2013
An undergraduate exercise in computational chemistry that investigates the energy barrier for pyramidal inversion of amines and phosphines is presented. Semiempirical calculations (PM3) of the ground-state and transition-state energies for NR[superscript 1]R[superscript 2]R[superscript 3] and PR[superscript 1]R[superscript 2]R[superscript 3] allow for the determination of the activation energy for pyramidal inversion. Various factors affecting the inversion activation energy are considered. The exercise can be done easily in a 3-h lab on a standard laptop running Spartan or Spartan Student or as a homework assignment. (Contains 2 figures and 7 tables.)
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