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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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.
Кључне речи:
Manganocene / Jahn-Teller effect / spin-states / Energy Decomposition Analysis / Intrinsic Distortion Path / zigzag polymer / close lying electronic states / ferrocenium cationИзвор:
Journal of Chemical Information and Modeling, 2019Издавач:
- American Chemical Society (ACS)
Финансирање / пројекти:
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-172035)
- MINECO (CTQ2017-87392-P)
- FEDER (UNGI10-4E-801)
Напомена:
- 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
Повезане информације:
- Повезани садржај
https://doi.org/10.1021/acs.jcim.8b00870 - Повезани садржај
http://cer.ihtm.bg.ac.rs/handle/123456789/2894 - Повезани садржај
https://cer.ihtm.bg.ac.rs/handle/123456789/2907
Колекције
Институција/група
IHTMTY - 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 . .