Femtosecond dynamics of hydrogen elimination: Benzene formation from cyclohexadiene

Steven De Feyter, Wei-Guang Diau, Ahmed H. Zewail*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

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.

Original languageEnglish
Pages (from-to)877-883
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume2
Issue number4
DOIs
StatePublished - 15 Feb 2000

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