The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
Authorized Users Only
2019
Article (Published version)

American Chemical Society
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Show full item recordAbstract
Although the unusual structural, magnetic,
electronic, and spin characteristics of manganocene has
intrigued scientists for decades, a unified explanation and
rationalization of its properties has not yet been provided.
Results obtained by Multideterminantal Density Functional Theory (MD-DFT), Energy Decomposition Analysis (EDA), and Intrinsic Distortion Path (IDP) methodologies indicate how this uniqueness can be traced back to
the manganocene’s peculiar electronic structure, mainly,
the degenerate ground state and close-lying electronic and
spin states.
Keywords:
Manganocene / Jahn-Teller effect / spin-states / Energy Decomposition Analysis / Intrinsic Distortion Path / zigzag polymer / close lying electronic states / ferrocenium cationSource:
Journal of Chemical Information and Modeling, 2019, 59, 5, 1806-1810Publisher:
- ACS Publications
Projects:
- Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
- MINECO (CTQ2017-87392-P)
- FEDER (UNGI10-4E-801)
Note:
- The peer-reviewed version:http://cer.ihtm.bg.ac.rs/handle/123456789/2907
DOI: 10.1021/acs.jcim.8b00870
ISSN: 1549-9596
PubMed: 30658036