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Electronic structure and molecular properties of the heptacyanorhenate [Re(CN)(7)](3-) and [Re(CN)(7)](4-) complexes

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2006-06-26
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David, Jorge
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Electronic structure and molecular properties of the heptacyanorhenate [Re(CN)(7)](3-) and [Re(CN)(7)](4-) complexes
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Author
  • David, Jorge;
  • Mendizábal Emaldía, Fernando;
  • Arratia Pérez, Ramiro;
Abstract
We report scalar relativistic and Dirac scattered wave (DSW) calculations on the heptacyanorhenate [Re(CN)(7)](3-) and Re(CN)(7)(4-) complexes. Both the ground and lowest excited states of each complex split by spin-orbit interaction by about 0.3 eV. The calculated molecular electronegativities chi indicate that the open-shell complex is less reactive than the closed-shell complex, in agreement with experimental observations. The calculations indicate that the ground state spin density is highly anisotropic and that spin-orbit effects are responsible for the magnetic anisotropy of the molecular g tensor of the Re(CN)(7)(3-) complex. The calculated optical electronic transitions for both complexes with a polarizable continuum model using a time-dependent density functional (TDDFT)/B3LYP formalism are in reasonable agreement with those observed in the absorption spectrum.
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URI: https://repositorio.uchile.cl/handle/2250/118781
ISSN: 1089-5639
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Journal of Physical Chemistry A Volume: 110 Issue: 3 Pages: 1072-1077 Published: JAN 26 2006
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