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Global Potential Energy Contour Plots for Chemical Reactions. Stepwise vs Concerted 2 + 2 Cycloaddition

Marcus, R. A. (1995) Global Potential Energy Contour Plots for Chemical Reactions. Stepwise vs Concerted 2 + 2 Cycloaddition. Journal of the American Chemical Society, 117 (16). pp. 4683-4690. ISSN 0002-7863. doi:10.1021/ja00121a024. https://resolver.caltech.edu/CaltechAUTHORS:20150318-131128407

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Abstract

A global contour plot is described for reactions involving stepwise or concerted addition of two ethylenes to form cyclobutane. The relevant isomers of the various species and of the reaction paths, with plains or valleys, minima, saddle points, and domes or conical intersections, are described. Two collective asymmetric coordinates are introduced as axes for the plot, which presents an overview of the system and which complements the usual 2-dimensional cuts of the many-dimensional potential energy surface. Other global coordinates are also introduced. The plot involves a pointwise minimization of the potential energy with respect to the coordinates not used as axes. A permutation symmetry can be used to derive the various coordinates. Free energy and entropy (or number of states) curves versus a reaction coordinate are discussed.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/ja00121a024 DOIArticle
http://pubs.acs.org/doi/abs/10.1021/ja00121a024PublisherArticle
ORCID:
AuthorORCID
Marcus, R. A.0000-0001-6547-1469
Additional Information:© 1995 American Chemical Society. Received October 21, 1994. It is a pleasure to acknowledge the support of this research by the National Science Foundation and the very helpful comments of John Baldwin.
Funders:
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NSFUNSPECIFIED
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Caltech Arthur Amos Noyes Laboratory9002
Issue or Number:16
DOI:10.1021/ja00121a024
Record Number:CaltechAUTHORS:20150318-131128407
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20150318-131128407
Official Citation:Global Potential Energy Contour Plots for Chemical Reactions. Stepwise vs Concerted 2 + 2 Cycloaddition R. A. Marcus Journal of the American Chemical Society 1995 117 (16), 4683-4690 DOI: 10.1021/ja00121a024
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:55893
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:18 Mar 2015 21:52
Last Modified:10 Nov 2021 20:51

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