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DFT/TD-DFT study of the spin transition complex [Fe(pmea)(NCS)2]

✍ Scribed by Yuhui Qu

Book ID
113880925
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
375 KB
Volume
94
Category
Article
ISSN
1386-1425

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Investigation of the low-spin to high-sp
Investigation of the low-spin to high-spin transition in a novel [Fe(pmea)(NCS)2] complex by IR and Raman spectroscopy and DFT calculations
✍ Georg Brehm; Markus Reiher; Boris Le Guennic; Michael Leibold; Siegfried Schindl πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 649 KB

## Abstract The X‐ray structures of the novel spin crossover complex [Fe(pmea)(NCS)~2~] with pmea = (bis[(2‐pyridyl)methyl]‐2‐(2‐pyridyl)ethylamin) were determined in its low‐spin (singlet, LS) and high‐spin state (quintet, HS) and compared with the optimized geometries produced by BP86 calculation