The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
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.
Source:
Journal of Chemical Information and Modeling, 2019, 59, 5, 1806-1810Publisher:
- American Chemical Society
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:
- Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/3156
DOI: 10.1021/acs.jcim.8b00870
ISSN: 1549-9596
WoS: 000469884900012
Scopus: 2-s2.0-85066829268
Collections
Institution/Community
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Stepanović, Stepan AU - Zlatar, Matija AU - Swart, Marcel AU - Gruden, Maja PY - 2019 UR - https://cherry.chem.bg.ac.rs/handle/123456789/3155 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 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", 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., 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 . .