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Fe(N 2 ) n ( n = 1−5): Structure, Bonding, and Vibrations from Density Functional Theory

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

Book ID
127229622
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
176 KB
Volume
38
Category
Article
ISSN
0020-1669

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ChemInform Abstract: Fe(N2)n (n = 1—5):
ChemInform Abstract: Fe(N2)n (n = 1—5): Structure, Bonding, and Vibrations from Density Functional Theory.
✍ Helio A. Duarte; Dennis R. Salahub; Tom Haslett; Martin Moskovits 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 33 KB 👁 1 views

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-