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Issue 4, 2000
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Femtosecond dynamics of hydrogen elimination: benzene formation from cyclohexadiene

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Abstract

Using femtosecond-resolved mass spectrometry in a molecular beam, we report real-time study of the hydrogen elimination reaction of 1,4-cyclohexadiene. The experimental observation of the ultrafast stepwise H-elimination elucidates the reaction dynamics and mechanism. With density-functional theory (ground-state) calculations, the nature of the reaction (multiple) pathways is examined. With the help of recent conical-intersection calculations, the excited-state and ground-state pathways are correlated. From these experimental and theoretical results we provide a unifying picture of the thermochemistry, photochemistry and the stereochemistry observed in the condensed phase.

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Article information


Submitted
04 Oct 1999
Accepted
17 Jan 2000
First published
07 Feb 2000

Phys. Chem. Chem. Phys., 2000,2, 877-883
Article type
Paper

Femtosecond dynamics of hydrogen elimination: benzene formation from cyclohexadiene

S. De Feyter, E. W.-G. Diau and A. H. Zewail, Phys. Chem. Chem. Phys., 2000, 2, 877
DOI: 10.1039/A907979C

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