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- Title
Density functional theory of the iron–nitrosyl (S = 3/2) complex.
- Authors
Cheng, Hsiu‐Yao; Chang, Shyang
- Abstract
On the basis of density functional theory (DFT), the iron–nitrosyl complex Fe[Me3TACN](NO)(N3)2 (S = 3/2) is studied via the B3LYP hybrid method. Its Raman vibrational frequencies, atomic net charges, and spin densities are analyzed. The related complexes Fe(NH3)<STACK>n+6</STACK> (n = 1, 2, and 3) are employed as reference compounds to determine the characteristics of the central iron. Our results indicate that the S = 3/2 spin ground state of Fe[Me3TACN](NO)(N3)2 is best described by the presence of FeII (S = 2) anti-ferromagnetically coupled to NO0 (S = 1/2) yielding FeII[Me3TACN](NO0)(N<STACK>-3</STACK>)2. This is clearly different from the previous FeIII-NO- theoretical assignment. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
- Subjects
DENSITY functionals; IRON; NITROSYL chloride; OXIDATION; PHYSICAL &; theoretical chemistry; DENSITY
- Publication
International Journal of Quantum Chemistry, 2005, Vol 105, Issue 5, p511
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.20734