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ChemInform Abstract: Fe(N2)n (n = 1—5): Structure, Bonding, and Vibrations from Density Functional Theory.

✍ Scribed by Helio A. Duarte; Dennis R. Salahub; Tom Haslett; Martin Moskovits

Publisher: John Wiley and Sons
Year: 2010
Weight: 33 KB
Volume: 30
Category: Article
ISSN: 0931-7597
DOI: 10.1002/chin.199944001

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✦ Synopsis

The title complexes are studied by the LCGTO-KS-DT (linear combination of Gaussian type orbitals-Khon Sham-density functional) method. The Fe-N 2 bonding in the complexes is discussed in terms of the Mullikan population analysis and the σ-donation and π-back-

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