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  Home > JCE Print > Journal of Chemical Education > Issues > 2006  > January  >
In the Classroom
Computational Studies of Chemical Reactions: The HNC–HCN and CH3NC–CH3CN Isomerizations
Arthur M. Halpern
Department of Chemistry, Indiana State University, Terre Haute, IN 47809
Cover
January 2006
Vol. 83 No. 1
p. 69
Abstract
A series of computational chemistry projects is described that focuses on the isomerization reactions, HNC–HCN and CH3NC–CH3CN. These projects guide students through several applications involving transition state location and optimization, intrinsic reaction coordinate potential energy surface construction, and the calculation of reaction rate constants. The calculations are at a high enough level of theory to allow them to obtain good results, while not demanding unrealistic computing resources or computational sophistication.
More Information
*  Citation
 Halpern, Arthur M. J. Chem. Educ. 2006 83 69.
*  Keywords
 Collaborative / Cooperative Learning; Computational Chemistry; Computer-Based Learning; Graduate Education / Research; Kinetics; Molecular Mechanics / Dynamics; Physical Chemistry; Reactions; Upper-Division Undergraduate
*  History
 Created:
Last Updated:		 12/1/2005
12/7/2005
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