The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
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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:
- American Chemical Society (ACS)
Funding / 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:
- This is the peer-reviewed, authors’ version of the article: Stepanović, S., Zlatar, M., Swart, M.,& Gruden, M. (2019). The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. Journal of Chemical Information and Modeling, American Chemical Society (ACS), 59(5), 1806-1810. https://doi.org/10.1021/acs.jcim.8b00870
- This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Information and Modeling, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jcim.8b00870
- The published version: http://cer.ihtm.bg.ac.rs/handle/123456789/2894
- Supplementary data: https://cer.ihtm.bg.ac.rs/handle/123456789/4446
Related info:
- Version of
https://doi.org/10.1021/acs.jcim.8b00870 - Version of
https://cer.ihtm.bg.ac.rs/handle/123456789/2894 - Referenced by
https://cer.ihtm.bg.ac.rs/handle/123456789/4446
DOI: 10.1021/acs.jcim.8b00870
ISSN: 1549-9596
PubMed: 30658036
WoS: 000469884900012
Scopus: 2-s2.0-85066829268
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IHTMTY - JOUR AU - Stepanović, Stepan AU - Zlatar, Matija AU - Swart, Marcel AU - Gruden, Maja PY - 2019 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/2907 AB - 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. PB - American Chemical Society (ACS) T2 - Journal of Chemical Information and Modeling T1 - The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States VL - 59 IS - 5 SP - 1806 EP - 1810 DO - 10.1021/acs.jcim.8b00870 ER -
@article{ author = "Stepanović, Stepan and Zlatar, Matija and Swart, Marcel and Gruden, Maja", year = "2019", 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.", publisher = "American Chemical Society (ACS)", journal = "Journal of Chemical Information and Modeling", title = "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States", volume = "59", number = "5", pages = "1806-1810", doi = "10.1021/acs.jcim.8b00870" }
Stepanović, S., Zlatar, M., Swart, M.,& Gruden, M.. (2019). The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. in Journal of Chemical Information and Modeling American Chemical Society (ACS)., 59(5), 1806-1810. https://doi.org/10.1021/acs.jcim.8b00870
Stepanović S, Zlatar M, Swart M, Gruden M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. in Journal of Chemical Information and Modeling. 2019;59(5):1806-1810. doi:10.1021/acs.jcim.8b00870 .
Stepanović, Stepan, Zlatar, Matija, Swart, Marcel, Gruden, Maja, "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States" in Journal of Chemical Information and Modeling, 59, no. 5 (2019):1806-1810, https://doi.org/10.1021/acs.jcim.8b00870 . .