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Photochemical NO-removal and NOx-release in the presence of Fe–EDTA complexes. DFT calculations of electronic structure and spectroscopy of the [Fe(edta)(NO)]2− complex

✍ Scribed by Maria Jaworska; Grzegorz Stopa; Zofia Stasicka

Book ID: 116790837
Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 585 KB
Volume: 23
Category: Article
ISSN: 1089-8603
DOI: 10.1016/j.niox.2010.07.001

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## 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