The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States

Stepanović, Stepan; Zlatar, Matija; Swart, Marcel; Gruden, Maja

doi:10.1021/acs.jcim.8b00870

2019

10.1021@acs.jcim.8b00870.pdf (1.171Mb)

Authors

Stepanović, Stepan

Zlatar, Matija

Swart, Marcel

Gruden, Maja

Article (Accepted Version)

American Chemical Society (ACS)

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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:

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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	5
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TY  - 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
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@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 . .