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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"
dc.creator | Stepanović, Stepan | |
dc.creator | Zlatar, Matija | |
dc.creator | Swart, Marcel | |
dc.creator | Gruden, Maja | |
dc.date.accessioned | 2021-04-14T21:04:41Z | |
dc.date.available | 2021-04-14T21:04:41Z | |
dc.date.issued | 2019 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/4446 | |
dc.description.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. | 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.isreferencedby | https://doi.org/10.1021/acs.jcim.8b00870 | |
dc.relation.isreferencedby | http://cer.ihtm.bg.ac.rs/handle/123456789/2894 | |
dc.relation.isreferencedby | https://cer.ihtm.bg.ac.rs/handle/123456789/2907 | |
dc.rights | openAccess | sr |
dc.rights.uri | https://creativecommons.org/licenses/by-nc/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 | Supporting Information for: "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States" | en |
dc.type | dataset | sr |
dc.rights.license | BY-NC | sr |
dcterms.abstract | Златар, Матија; Степановић, Степан; Сwарт, Марцел; Груден, Маја; | |
dc.description.other | 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] | |
dc.description.other | The published version of the article: [http://cer.ihtm.bg.ac.rs/handle/123456789/2894] | |
dc.description.other | The peer-reviewed version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/2907] | |
dc.identifier.doi | 10.1021/acs.jcim.8b00870.s001 | |
dc.identifier.fulltext | https://cer.ihtm.bg.ac.rs/bitstream/id/19830/ci8b00870_si_001.pdf | |
dc.type.version | publishedVersion | sr |