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- W2015472490 abstract "Abstract Zero-field splitting in the triplet tetramethyleneethane biradical has been calculated as a function of angle of twist about the central CC bond, using both the spin dipole-spin dipole and spin-orbit coupling contributions. The former contribution was evaluated at two approximations to the full CI-SD/ROHF/6-31G∗ level and was found to dominate the D′ hc and E′ hc values totally. The latter, calculated at the CASSCF(6,6)/6-31G∗ level, is negligible. The calculated value of ¦ D′ hc ¦ is insensitive to the twist angle and agrees well with the observed value. The agreement is best for twist angles near the ~50° twist angle calculated previously for the equilibrium geometry of the triplet. The values calculated for the ¦ E′ hc ¦ parameter depend on the twist angle and only agree with the observed value at angles close to 90°. A comparison of calculated and observed zero-field splitting parameters of 1 constrained to a small twist by cyclization (2) suggests that only the computed value of ¦ D′ hc ¦ is reliable, while ¦ E′ hc ¦ is grossly overestimated. It is therefore not possible to conclude that 1 is twisted to a geometry with orthoganal allyl groups." @default.
- W2015472490 created "2016-06-24" @default.
- W2015472490 creator A5070425009 @default.
- W2015472490 creator A5082972514 @default.
- W2015472490 date "1997-06-01" @default.
- W2015472490 modified "2023-10-12" @default.
- W2015472490 title "Spin-orbit coupling in organic biradicals: zero-field splitting in triplet tetramethyleneethane" @default.
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- W2015472490 doi "https://doi.org/10.1016/s0166-1280(97)00140-1" @default.
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