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23
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33845215704
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note
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ax are close to 180° for both oxidation states (i.e. in 1 and 2). The N-Cu-N angles for 1 are in the range 106.2(2)-131.5(2)° and these values vary more widely than those found in 2, which are in the range 114.88(13)-124.32(13)°. The copper atom in 2 is located 0.2187(17) Å out of the trigonal plane formed by the three nitrogen atoms of pyridine units in the direction of the chloride ligand.
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24
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33845201230
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note
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The electronic configurations for complexes 1 and 2 were calculated by DFT methods (B3LYP) with the 6-31g(d) basis set using the Gaussian 03 program package. Gaussian03 (Revision B.05): M. J. Frisch et al., see Supporting Information. See also reference [11b].
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25
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33845209506
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note
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The calculation reproduces the tbp structure and the electronic transition of 2 (TD method).
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26
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33845221865
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note
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II complex by 0.7 eV. See reference [10].
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27
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33845193075
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note
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[13] Selected calculated bond lengths and angles for 3 are also listed in the Supporting Information, Table S3. An unrestricted DFT calculation of 3 (S = 1) with the TZ2P basis set was carried out to estimate magnetic parameters, such as the hyperfine interaction terms. A VWN density functional was used as the local density approximation with Becke and Perdew functionals as generalized gradient approximations. See Table S4 in the Supporting Information for the hyperfine terms.
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33845197620
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note
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-1, respectively).
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29
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0001590774
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34
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33845188518
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unpublished data
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II dimer complex with a tptm ligand has an octahedral geometry, as determined crystallographically (K. Kitano, R. Tanaka, N. Kuwamura, R. Santo, R. Miyamoto, T. Nishioka, A. Ichimura, I. Kinoshita, unpublished data).
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35
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20644438873
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0004066445
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Theoretical Chemistry
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