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The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States

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2019
Authors
Stepanović, Stepan
Zlatar, Matija
Swart, Marcel
Gruden, Maja
Article (Published version)
,
American Chemical Society
Metadata
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Abstract
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 cation
Source:
Journal of Chemical Information and Modeling, 2019, 59, 5, 1806-1810
Publisher:
  • 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

WoS: 000469884900012

Scopus: 2-s2.0-85066829268
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/2894
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