ERIC Number: EJ1014568
Record Type: Journal
Publication Date: 2013-May
Pages: 4
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
EISSN: N/A
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.)
Descriptors: Science Instruction, Chemistry, Energy, Barriers, Scientific Concepts, Undergraduate Study, Computation, Science Laboratories, Molecular Structure, College Science, Laboratory Experiments
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: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
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