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

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2019
ci8b00870_si_001.pdf (396.7Kb)
Authors
Stepanović, Stepan
Zlatar, Matija
Swart, Marcel
Gruden, Maja
Dataset (Published version)
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Abstract
Extended computational details and theoretical background, EDA analysis, IDP analysis, additional references and figures. Additional figures: Model for the manganocene dimer that was utilized to extract coupling constant, J; Frontier molecular orbitals for MnCp2 in D5h symmetry; IDP analysis of low symmetry vibrations for both MnCp2 and [FeCp2]+; IDP analysis of the high symmetry vibrations in MnCp2.
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
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 the supplementary information for 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
  • The published version of the article: http://cer.ihtm.bg.ac.rs/handle/123456789/2894
  • The peer-reviewed version of the article: https://cer.ihtm.bg.ac.rs/handle/123456789/2907
Related info:
  • Referenced by
    https://doi.org/10.1021/acs.jcim.8b00870
  • Referenced by
    http://cer.ihtm.bg.ac.rs/handle/123456789/2894
  • Referenced by
    https://cer.ihtm.bg.ac.rs/handle/123456789/2907

DOI: 10.1021/acs.jcim.8b00870.s001

[ Google Scholar ]
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/4446
Collections
  • Istraživački podaci / Research data
Institution/Community
IHTM
TY  - DATA
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Swart, Marcel
AU  - Gruden, Maja
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4446
AB  - Extended computational details and theoretical background, EDA analysis, IDP analysis, additional references and figures. Additional figures: Model for the manganocene dimer that was utilized to extract coupling constant, J; Frontier molecular orbitals for MnCp2 in D5h symmetry; IDP analysis of low symmetry vibrations for both MnCp2 and [FeCp2]+; IDP analysis of the high symmetry vibrations in MnCp2.
PB  - American Chemical Society (ACS)
T2  - Journal of Chemical Information and Modeling
T1  - Supporting Information for: "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States"
DO  - 10.1021/acs.jcim.8b00870.s001
ER  - 
@misc{
author = "Stepanović, Stepan and Zlatar, Matija and Swart, Marcel and Gruden, Maja",
year = "2019",
abstract = "Extended computational details and theoretical background, EDA analysis, IDP analysis, additional references and figures. Additional figures: Model for the manganocene dimer that was utilized to extract coupling constant, J; Frontier molecular orbitals for MnCp2 in D5h symmetry; IDP analysis of low symmetry vibrations for both MnCp2 and [FeCp2]+; IDP analysis of the high symmetry vibrations in MnCp2.",
publisher = "American Chemical Society (ACS)",
journal = "Journal of Chemical Information and Modeling",
title = "Supporting Information for: "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States"",
doi = "10.1021/acs.jcim.8b00870.s001"
}
Stepanović, S., Zlatar, M., Swart, M.,& Gruden, M.. (2019). Supporting Information for: "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)..
https://doi.org/10.1021/acs.jcim.8b00870.s001
Stepanović S, Zlatar M, Swart M, Gruden M. Supporting Information for: "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;.
doi:10.1021/acs.jcim.8b00870.s001 .
Stepanović, Stepan, Zlatar, Matija, Swart, Marcel, Gruden, Maja, "Supporting Information for: "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),
https://doi.org/10.1021/acs.jcim.8b00870.s001 . .

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