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

Jiang, Shang-Da; Maganas, Dimitrios; Levesanos, Nikolaos; Ferentinos, Eleftherios; Haas, Sabrina; Thirunavukkuarasu, Komalavalli; Krzystek, J.; Dressel, Martin; Bogani, Lapo; Neese, Frank; Kyritsis, Panayotis

doi:10.1021/jacs.5b06716

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Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral Ni^IISe₄ 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 Ni^IISe₄ Coordination Complex. Journal of the American Chemical Society, 137(40), 12923-12928. doi:10.1021/jacs.5b06716.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0007-86FF-3 Version Permalink: https://hdl.handle.net/21.11116/0000-0007-8700-0

Genre: Journal Article

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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 Ni^II 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 Ni^II 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: Submitted: 2015-06-29Published Online: 2015-10-05Date issued: 2015-10-14

Publication Status: Issued

Pages: 6

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Rev. Type: Peer

Identifiers: DOI: 10.1021/jacs.5b06716

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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