The presence of a conical intersection between the S0 and S1, surfaces for ground-state-forbidden photochemical pericyclic reactions is demonstrated by using results from an effective (valence bond) Hamiltonian and MC-SCF computations. The existence of such topological features is an important feature in the mechanism since it permits a fully efficient return to S0 from the S, excited state. An example is presented for the 2 + 2 cycloaddition reaction of two ethylene molecules and the electrocyclic reaction of cir-butadiene. © 1990, American Chemical Society. All rights reserved.
Bernardi, F., De, S., Olivucci, M., Robb, M.A. (1990). The mechanism of ground-state-forbidden photochemical pericyclic reactions: evidence for real conical intersections. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 112(5), 1737-1744 [10.1021/ja00161a013].
The mechanism of ground-state-forbidden photochemical pericyclic reactions: evidence for real conical intersections
Olivucci, M.;
1990-01-01
Abstract
The presence of a conical intersection between the S0 and S1, surfaces for ground-state-forbidden photochemical pericyclic reactions is demonstrated by using results from an effective (valence bond) Hamiltonian and MC-SCF computations. The existence of such topological features is an important feature in the mechanism since it permits a fully efficient return to S0 from the S, excited state. An example is presented for the 2 + 2 cycloaddition reaction of two ethylene molecules and the electrocyclic reaction of cir-butadiene. © 1990, American Chemical Society. All rights reserved.
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https://hdl.handle.net/11365/32192
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