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  Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral NiIISe4 Coordination Complex

Jiang, S.-D., Maganas, D., Levesanos, N., Ferentinos, E., Haas, S., Thirunavukkuarasu, K., et al. (2015). Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral NiIISe4 Coordination Complex. Journal of the American Chemical Society, 137(40), 12923-12928. doi:10.1021/jacs.5b06716.

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 Creators:
Jiang, Shang-Da1, Author
Maganas, Dimitrios2, Author           
Levesanos, Nikolaos3, Author
Ferentinos, Eleftherios3, Author
Haas, Sabrina1, Author
Thirunavukkuarasu, Komalavalli4, Author
Krzystek, J.4, Author
Dressel, Martin1, Author
Bogani, Lapo1, Author
Neese, Frank2, Author           
Kyritsis, Panayotis3, Author
Affiliations:
11. Physikalisches Institut, Universität Stuttgart, Pfaffenwaldring 57, D-70550, Stuttgart, Germany, ou_persistent22              
2Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023886              
3Laboratory of Inorganic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Athens, 157 71 Greece, ou_persistent22              
4National High Magnetic Field Laboratory, Florida State University, Tallahassee, Florida 32310, United States, ou_persistent22              

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 Abstract: The high-spin (S = 1) tetrahedral NiII complex [Ni{iPr2P(Se)NP(Se)iPr2}2] was investigated by magnetometry, spectroscopic, and quantum chemical methods. Angle-resolved magnetometry studies revealed the orientation of the magnetization principal axes. The very large zero-field splitting (zfs), D = 45.40(2) cm-11, E = 1.91(2) cm−1, of the complex was accurately determined by far-infrared magnetic spectroscopy, directly observing transitions between the spin sublevels of the triplet ground state. These are the largest zfs values ever determined—directly—for a high-spin NiII complex. Ab initio calculations further probed the electronic structure of the system, elucidating the factors controlling the sign and magnitude of D. The latter is dominated by spin−orbit coupling contributions of the Ni ions, whereas the corresponding effects of the Se atoms are remarkably smaller.

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Language(s): eng - English
 Dates: 2015-06-292015-10-052015-10-14
 Publication Status: Published in print
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/jacs.5b06716
 Degree: -

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Title: Journal of the American Chemical Society
  Other : JACS
  Abbreviation : J. Am. Chem. Soc.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 137 (40) Sequence Number: - Start / End Page: 12923 - 12928 Identifier: ISSN: 0002-7863
CoNE: https://pure.mpg.de/cone/journals/resource/954925376870