Research

 

Research Publication
Prof of Chemistry Kersey Black
9/19/2012
 
 
Professor of chemistry Kersey Black is first author on an article on that examines one of the most important chemical reactions in organic chemistry, the Diels-Alder reaction, published in the prestigious journal Proceedings of the National Academy of Sciences. The project, "Dynamics, transition states, and timing of bond formation in Diels–Alder reactions," coauthored with Peng Liu, Lai Xu, Charles Doubleday (Columbia University), and Kendall N. Houk (UCLA), models details of how the reaction takes place. In this reaction, two organic fragments are joined together by the formation of two sigma bonds. The work addresses long-standing questions about whether these bonds form at the same time or sequentially and about the factors that affect the balance between these two pathways. The work uses computational methods to simulate the dynamic behavior of the molecular species as they undergo chemical reaction. In this approach the molecules are described quantum mechanically while they undergo quasi-classical molecular dynamics. Shown in this movie are five computed trajectories for the the Diels-Alder process between butadiene and ethylene as they species react with each other and move up and over the transition state energy barrier. The online version of this journal has already been cited by over a dozen websites, including Phys.org, ScienceDaily.com, and EurekAlert (American Association for the Advancement of Science).  
http://faculty.jsd.claremont.edu/kblack/butadiene-ethylene-dynamics/butadiene-ethylene-dynamics.html  

 

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