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55
-
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22944446940
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note
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Hartree-Fock orbital energies of π and π* orbitals are -7.59 and 1.29 eV, respectively, for 1, -7.69 and -0.89 eV, respectively, for 2, -7.95 and 1.27 eV, respectively, for 3, and -7.64 and 1.37 eV, respectively, for 4. Several differences are observed between the Hartree-Fock and Kohn-Sham orbitals; for instance, the LUMO of 1 is the lowest in Kohn-Sham orbital, but that of 2 is the lowest in Hartree-Fock orbital. The LUMO of 3 is the highest in Kohn-Sham orbital, but that of 4 is the higherst in Hartree-Fock orbital. Kohn-Sham orbital energies fit well with the relative stabilities of the Pt(0) and Rh(I) complexes.
-
-
-
-
56
-
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22944482932
-
-
note
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2, which is taken in 1-Pt.
-
-
-
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57
-
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22944480991
-
-
note
-
xy orbital mainly participates in the π-back-donation.
-
-
-
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58
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22944483259
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note
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41b
-
-
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59
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0037509929
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(b) Frenking, G.; Wichmann, K.; Fröhlich, N.; Loschen, C.; Lein, M.; Frunzke, J.; Rayón, V. M. Coord. Chem. Rev. 2003, 238-239, 55.
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Rayón, V.M.7
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60
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14744304189
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and references therein
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Petz, W.1
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61
-
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22944490011
-
-
note
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2).
-
-
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62
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22944456667
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note
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2 isomers presented here are similar to those reported in the previous work.
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