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

Jorge David, Fernando Mendizábal, Ramiro Arratia-Pérez

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6 Citations (Scopus)

Abstract

We report scalar relativistic and Dirac scattered wave (DSW) calculations on the heptacyanorhenate [Re(CN)7]3- and Re(CN) 74- 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 χ 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)73- 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.

Original languageEnglish
Pages (from-to)1072-1077
Number of pages6
JournalJournal of Physical Chemistry A
Volume110
Issue number3
DOIs
Publication statusPublished - 26 Feb 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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