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The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
| dc.creator | Stepanović, Stepan | |
| dc.creator | Zlatar, Matija | |
| dc.creator | Swart, Marcel | |
| dc.creator | Gruden, Maja | |
| dc.date.accessioned | 2019-05-30T01:42:39Z | |
| dc.date.available | 2020-01-18 | |
| dc.date.issued | 2019 | |
| dc.identifier.issn | 1549-9596 | |
| dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/2907 | |
| dc.description.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. | en |
| dc.language.iso | en | sr |
| dc.publisher | American Chemical Society (ACS) | sr |
| dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | sr |
| dc.relation | MINECO (CTQ2017-87392-P) | sr |
| dc.relation | FEDER (UNGI10-4E-801) | sr |
| dc.relation.isversionof | https://doi.org/10.1021/acs.jcim.8b00870 | |
| dc.relation.isversionof | https://cer.ihtm.bg.ac.rs/handle/123456789/2894 | |
| dc.relation.isreferencedby | https://cer.ihtm.bg.ac.rs/handle/123456789/4446 | |
| dc.rights | embargoedAccess | sr |
| dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |
| dc.source | Journal of Chemical Information and Modeling | sr |
| dc.subject | Manganocene | |
| dc.subject | Jahn-Teller effect | |
| dc.subject | spin-states | |
| dc.subject | Energy Decomposition Analysis | |
| dc.subject | Intrinsic Distortion Path | |
| dc.subject | zigzag polymer | |
| dc.subject | close lying electronic states | |
| dc.subject | ferrocenium cation | |
| dc.title | The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States | en |
| dc.type | article | sr |
| dc.rights.license | BY-NC-ND | sr |
| dcterms.abstract | Груден, Маја; Златар, Матија; Степановић, Степан; Сwарт, Марцел; | |
| dc.rights.holder | American Chemical Society (ACS) | sr |
| dc.citation.volume | 59 | |
| dc.citation.issue | 5 | |
| dc.citation.spage | 1806 | |
| dc.citation.epage | 1810 | |
| dc.citation.rank | M21 | |
| dc.description.other | 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] | |
| dc.description.other | 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] | |
| dc.description.other | The published version: [http://cer.ihtm.bg.ac.rs/handle/123456789/2894] | |
| dc.description.other | Supplementary data: [https://cer.ihtm.bg.ac.rs/handle/123456789/4446] | |
| dc.identifier.pmid | 30658036 | |
| dc.identifier.doi | 10.1021/acs.jcim.8b00870 | |
| dc.identifier.fulltext | https://cer.ihtm.bg.ac.rs/bitstream/id/7044/10.1021@acs.jcim.8b00870.pdf | |
| dc.identifier.scopus | 2-s2.0-85066829268 | |
| dc.identifier.wos | 000469884900012 | |
| dc.type.version | acceptedVersion | sr |
