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• W2017366124 abstract "Abstract We have investigated the photo-chemical reaction from tetra- tert -butylcyclobutadiene (TB-CBD) to tetra- tert -butyltetrahedrane (TB-THD) and its reverse thermo-chemical reaction processes in the ground state by using CASSCF and MRMP2 computational methods. According to our results, the initial step of the photochemical reaction is the HOMO–LUMO single-electron excitation (1 1 B 1 state) and the arrangement from TB-CBD to TB-THD occurs via the HOMO–LUMO double electron excited state (2 1 A 1 state). After the transition from the 1 1 B 1 to the 2 1 A 1 state, most TB-CBD molecules show only photo-physical property without any reactions because the final point of the minimum-energy-path (MEP) calculation at the MRMP2//CASSCF level is the S 1 /S 0 conical intersection (ionic like structure), which results in turning back to TB-CBD in the S 0 state. However, on the way to the final point of the MEP, it is possible for some TB-CBD to transit at another S 1 /S 0 conical intersection (tetra radical like structure), which is related to the photoreaction from TB-CBD to TB-THD. On the other hand, two routes from TB-THD to TB-CBD were found in the S 0 state. One is the route via bicyclodiradical transition state. The other is the ionic transition state. In both reaction paths, only one TS is there in contrast to the plural step reaction suggested previously." @default.
• W2017366124 created "2016-06-24" @default.
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• W2017366124 date "2011-08-01" @default.
• W2017366124 modified "2023-09-22" @default.
• W2017366124 title "Computational study on photo- and thermo-reactions between tetra-tert-butyl-substituted cyclobutadiene and tetrahedrane" @default.
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• W2017366124 doi "https://doi.org/10.1016/j.comptc.2011.05.011" @default.
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