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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
10.1021@acs.jcim.8b00870.pdf (1.171Mb)
Authors
Stepanović, Stepan
Zlatar, Matija
Swart, Marcel
Gruden, Maja
Article (Accepted Version)
,
American Chemical Society
Metadata
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Abstract
Although the unusual structural, magnetic,electronic, and spin characteristics of manganocene hasintrigued scientists for decades, a unified explanation andrationalization 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 tothe manganocene’s peculiar electronic structure, mainly,the degenerate ground state and close-lying electronic andspin 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 published version: http://cer.ihtm.bg.ac.rs/handle/123456789/2894

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/123456789/2907
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