The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
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2019
Article (Published version)
,
American Chemical Society (ACS)
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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:
- American Chemical Society (ACS)
Funding / projects:
- Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-MESTD-Basic Research (BR or ON)-172035)
- MINECO (CTQ2017-87392-P)
- FEDER (UNGI10-4E-801)
Note:
- The peer-reviewed version:http://cer.ihtm.bg.ac.rs/handle/123456789/2907
- Supplementary data: https://cer.ihtm.bg.ac.rs/handle/123456789/4446
Related info:
- Version of
https://cer.ihtm.bg.ac.rs/handle/123456789/2907 - 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/123456789/2894 AB - 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. 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 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.", 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 . .