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The Energy Profile for Rotation about the C-C Bond in Substituted Ethanes: A Multi-Part Experimental Computational Project for the Physical Chemistry Laboratory

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Luther E. Erickson and Kevin F. Morris

Grinnell College, Department of Chemistry, PO Box 805, Grinnell, IA 50112-0806

J. Chem. Educ., 1998, 75 (7), p 900

DOI: 10.1021/ed075p900

Publication Date (Web): July 1, 1998

Section:

History, Education, and Documentation

Abstract

This paper describes a multi-part project for the physical chemistry lab that includes both experimental and computational approaches to the investigation of the energy profile for internal rotation in substituted ethanes. Experimental approaches include dipole moment determinations, high-resolution nmr spectroscopy (including coupling constant determinations from the analysis of C-13 satellites), and infrared spectral analysis, all directed toward the goal of determining the relative populations - and thereby the relative energies - of low energy rotamers of a substituted ethane as a function of substituent, temperature and solvent composition. These analyses are in turn compared with the results of theoretical calculations involving both molecular mechanics and quantum mechanics, including both semi-empirical and ab initio methods. The whole project takes 4-5 lab periods and provides a good example of the close interaction between theory and experiment that is typical of research in physical chemistry.

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Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Laboratory Instruction

Keywords (Pedagogy):

Hands-On Learning / Manipulatives

Keywords (Subject):

Theoretical Chemistry

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This article has been cited by 1 ACS Journal articles (1 most recent appear below).

Determination of the Rotameric Stability of 1,2-Dihaloethanes Using Infrared Spectroscopy. A Combined Experimental and Computational Project for the Physical Chemistry Laboratory
Brian D. Wladkowski and Steven J. Broadwater
Journal of Chemical Education2002 79 (2), 230
- Determination of the Rotameric Stability of 1,2-Dihaloethanes Using Infrared Spectroscopy. A Combined Experimental and Computational Project for the Physical Chemistry Laboratory
  Brian D. Wladkowski and Steven J. Broadwater
  Journal of Chemical Education2002 79 (2), 230
  The effects of structure and environment on the rotameric energy difference between gauche and trans conformations of 1,2-disubstituted ethanes are determined quantitatively through the use of infrared spectroscopy. A series of three 1,2-dihaloethanes (...
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