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)

Metadata

Show full item record

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)

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

[ Google Scholar ]



	2
	2

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Swart, Marcel
AU  - Gruden, Maja
PY  - 2019
UR  - http://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",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/2907",
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.
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. Journal of Chemical Information and Modeling. 2019;59(5):1806-1810

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" Journal of Chemical Information and Modeling, 59, no. 5 (2019):1806-1810,
https://doi.org/10.1021/acs.jcim.8b00870 .