Electronic Structure and Slow Magnetic Relaxation of Low-Coordinate Cyclic Alkyl(amino) Carbene Stabilized Iron(I) Complexes
2014 | journal article. A publication with affiliation to the University of Göttingen.
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Electronic Structure and Slow Magnetic Relaxation of Low-Coordinate Cyclic Alkyl(amino) Carbene Stabilized Iron(I) Complexes
Samuel, P. P.; Mondal, K. C.; Sk, N. A.; Roesky, H. W.; Carl, E.; Neufeld, R. & Stalke, D. et al. (2014)
Journal of the American Chemical Society, 136(34) pp. 11964-11971. DOI: https://doi.org/10.1021/ja5043116
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Details
- Authors
- Samuel, Prinson P.; Mondal, Kartik Chandra; Sk, Nurul Amin; Roesky, Herbert W.; Carl, Elena; Neufeld, Roman; Stalke, Dietmar; Demeshko, Serhiy; Meyer, Franc; Ungur, Liviu; Chibotaru, Liviu F.; Christian, Jonathan H.; Ramachandran, Vasanth; van Tol, Johan; Dalal, Naresh S.
- Abstract
- Cyclic alkyl(amino) carbene stabilized two- and three-coordinate Fe(I) complexes, (cAAC)(2)FeCl (2) and [(cAAC)(2)Fe][B(C6F5)(4)] (3), respectively, were prepared and thoroughly studied by a bouquet of analytical techniques as well as theoretical calculations. Magnetic susceptibility and Mossbauer spectroscopy reveal the +1 oxidation state and S = 3/2 spin ground state of iron in both compounds. 2 and 3 show slow magnetic relaxation typical for single molecule magnets under an applied direct current magnetic field. The high-frequency EPR measurements confirm the S = 3/2 ground state with a large, positive zero-field splitting (similar to 20.4 cm(-1)) and reveal easy plane anisotropy for compound 2. CASSCF/CASPT2/RASSI-SO ab initio calculations using the MOLCAS program package support the experimental results.
- Issue Date
- 2014
- Status
- published
- Publisher
- Amer Chemical Soc
- Journal
- Journal of the American Chemical Society
- ISSN
- 0002-7863
