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• W2040260930 abstract "Abstract We have explored the singlet ground state potential energy surface (S 0 PES) between cyclobutadiene (CBD) and tetrahedrane (THD) looked down from S 1 /S 0 conical intersections through multi-configuration self-consistent field theory. On the basis of the obtained S 0 PES, we propose the revised process of the THD to CBD symmetry-forbidden reaction. According to the present result, the THD to CBD rearrangement occurs via plural steps similarly to previous suggestions, but via a tetra-radical species (instead of an endo -species), which is considered for the first time in this paper. Since the endo -species is significantly destabilized when hydrogen atoms are replaced by bulky substituents (such as tert -butyl group), the present one, where endo -species are not involved, would be realized in actual systems having bulky substituents." @default.
• W2040260930 created "2016-06-24" @default.
• W2040260930 creator A5023067018 @default.
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• W2040260930 date "2010-07-01" @default.
• W2040260930 modified "2023-10-16" @default.
• W2040260930 title "Ground state potential energy surface between cyclobutadiene and tetrahedrane looked down from S1/S0 conical intersections" @default.
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• W2040260930 doi "https://doi.org/10.1016/j.tet.2010.04.083" @default.
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