A mechanistic view of the deactivation of photoexcited cycloocta-1,3,5,7-tetraene (COT*) through a novel type of conical intersection (see scheme) is provided by ab initio studies. As a consequence of this deactivation, the formation of semibullvalene (SBV) and of the double-bond-shifted isomer of COT are intrinsically bound. Both gas-phase and solution-phase experimental data are explained.
Garavelli, M., Bernardi, F., Moliner, V., Olivucci, M. (2001). Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection. ANGEWANDTE CHEMIE. INTERNATIONAL EDITION, 40(8), 1466-1468 [10.1002/1521-3773(20010417)40:8<1466::AID-ANIE1466>3.0.CO;2-R].
Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection
Olivucci, Massimo
2001-01-01
Abstract
A mechanistic view of the deactivation of photoexcited cycloocta-1,3,5,7-tetraene (COT*) through a novel type of conical intersection (see scheme) is provided by ab initio studies. As a consequence of this deactivation, the formation of semibullvalene (SBV) and of the double-bond-shifted isomer of COT are intrinsically bound. Both gas-phase and solution-phase experimental data are explained.
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https://hdl.handle.net/11365/32760
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