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The Twin‐Excited State as a Probe for the Transition State in Concerted Unimolecular Reactions: The Semibullvalene Rearrangement
Author(s) -
Zilberg Shmuel,
Haas Yehuda,
Danovich David,
Shaik Sason
Publication year - 1998
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/(sici)1521-3773(19980605)37:10<1394::aid-anie1394>3.0.co;2-j
Subject(s) - excited state , state (computer science) , ground state , cope rearrangement , symmetry (geometry) , transition (genetics) , product (mathematics) , chemistry , atomic physics , photochemistry , chemical physics , physics , stereochemistry , mathematics , geometry , biochemistry , algorithm , gene
A twin of the transition state , which can be investigated spectroscopically and can thus supply information about the structure of the transition state, has now been characterized for the Cope rearrangement of semibullvalene (shown below). It involves an excited state with B 2 symmetry and results from a linear combination of the ground‐state wave functions of (mirror‐image) reactant and product.