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- W2145360690 abstract "Abstract The three isomeric cubane biradicals were studied using spin‐restricted ensemble‐referenced Kohn−Sham (REKS) density functional calculations at the B3LYP/6‐31G(d) level of theory. The most stable biradical was found to be ortho ‐cubene with the meta ‐cubene and para ‐cubene biradicals 4.7 kcal mol −1 and 17.8 kcal mol −1 higher in energy, respectively. The singlet ground states are well separated from their lowest lying triplet states. These singlet‐triplet energy differences mostly originate from through‐space interactions for the ortho and meta isomers, whereas these interactions are rather weak for the para isomer. In contrast to para ‐benzyne, which was also considered for comparison with an unsaturated system, the singlet‐triplet energy gap remains large in para ‐cubadiyl, mainly as a result of its much stronger through‐bond interactions. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)" @default.
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- W2145360690 date "2003-10-16" @default.
- W2145360690 modified "2023-10-17" @default.
- W2145360690 title "A REKS Assessment of the Face‐Diagonal Bond in 1,3‐Didehydrocubane and a Comparison with Benzyne Biradicals" @default.
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- W2145360690 doi "https://doi.org/10.1002/ejoc.200300201" @default.
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