The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
Article (Accepted Version)
Metadata
Show full item recordAbstract
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 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 published version: http://cer.ihtm.bg.ac.rs/handle/123456789/2894
DOI: 10.1021/acs.jcim.8b00870
ISSN: 1549-9596
PubMed: 30658036