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- W2809704015 abstract "The electronic structure of a plutonium-based single-molecule magnet (SMM) was theoretically examined by means of multiconfigurational electronic structure theory calculations, including spin–orbit coupling effects. All Pu 5f to 5f transitions for all possible spin states were computed, as well as ligand to metal charge transfer and Pu 5f to 6d transitions. Spin–orbit coupling effects were included a posteriori to accurately describe the electronic transitions. The spin–orbit coupled energies and magnetic moments were then used to compute the magnetic susceptibility curves. The experimental electronic structure and magnetic susceptibility curve were reproduced well by our calculations. A compound with a modified electron-donating ligand (namely a carbene ligand) was also investigated in an attempt to tune the electronic properties of the plutonium SMM, revealing a higher ligand field splitting of the 5f orbitals of Pu, which could in turn enhance the barrier against magnetic relaxation." @default.
- W2809704015 created "2018-07-10" @default.
- W2809704015 creator A5013418188 @default.
- W2809704015 creator A5021905321 @default.
- W2809704015 date "2018-07-03" @default.
- W2809704015 modified "2023-09-26" @default.
- W2809704015 title "Theoretical Investigation of Plutonium-Based Single-Molecule Magnets" @default.
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- W2809704015 cites W1925886907 @default.
- W2809704015 cites W1964801890 @default.
- W2809704015 cites W1965856637 @default.
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- W2809704015 cites W1972160231 @default.
- W2809704015 cites W1972278062 @default.
- W2809704015 cites W1974094532 @default.
- W2809704015 cites W1978296916 @default.
- W2809704015 cites W1979617332 @default.
- W2809704015 cites W1983096593 @default.
- W2809704015 cites W1984471416 @default.
- W2809704015 cites W1988765559 @default.
- W2809704015 cites W1997641598 @default.
- W2809704015 cites W1997808756 @default.
- W2809704015 cites W2010556905 @default.
- W2809704015 cites W2012778107 @default.
- W2809704015 cites W2013732865 @default.
- W2809704015 cites W2014592684 @default.
- W2809704015 cites W2015079459 @default.
- W2809704015 cites W2023071471 @default.
- W2809704015 cites W2028594039 @default.
- W2809704015 cites W2030834958 @default.
- W2809704015 cites W2035363733 @default.
- W2809704015 cites W2040593414 @default.
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- W2809704015 cites W2042483575 @default.
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- W2809704015 cites W2053337631 @default.
- W2809704015 cites W2054916854 @default.
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- W2809704015 cites W2057642180 @default.
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- W2809704015 doi "https://doi.org/10.1021/acs.inorgchem.8b00170" @default.
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