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Title

Demonstrations for Organic Chemistry--Conformational Analysis of Linear and Cyclic Alkanes
Author

Robert Nachbar
Organization: Merck Research Laboratories
Conference

Wolfram Technology Conference 2012
Conference location

Champaign, Illinois, USA
Description

We will describe two Demonstrations that can be used to introduce the topic of conformational analysis in an undergraduate organic chemistry curriculum. The first Demonstration employs dynamic molecular models of ethane and butane to show rotation about single bonds and the associated barrier to rotation, and the second shows how small cyclic molecules have both rigid and flexible shapes that are easily interconverted. Symmetry distortion coordinates (of which the Cremer-Pople ring puckering coordinates are a subset) are used manipulate the ring geometry. The computational model and computer graphics allows the user to more easily grasp the concept of pseudorotation than with traditional mechanical models (e.g., Dreiding or CPK).
Subject

*Wolfram Technology
URL

http://wtc12.crowdvine.com/talks/28433
http://www.wolfram.com/events/technology-conference/2012