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dc.creatorStepanović, Stepan
dc.creatorZlatar, Matija
dc.creatorSwart, Marcel
dc.creatorGruden, Maja
dc.date.accessioned2021-04-14T21:04:41Z
dc.date.available2021-04-14T21:04:41Z
dc.date.issued2019
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/4446
dc.description.abstractExtended 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.isoensr
dc.publisherAmerican Chemical Society (ACS)sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//sr
dc.relationMINECO (CTQ2017-87392-P)sr
dc.relationFEDER (UNGI10-4E-801)sr
dc.relation.isreferencedbyhttps://doi.org/10.1021/acs.jcim.8b00870
dc.relation.isreferencedbyhttp://cer.ihtm.bg.ac.rs/handle/123456789/2894
dc.relation.isreferencedbyhttps://cer.ihtm.bg.ac.rs/handle/123456789/2907
dc.rightsopenAccesssr
dc.sourceJournal of Chemical Information and Modelingsr
dc.subjectManganocene
dc.subjectJahn-Teller effect
dc.subjectspin-states
dc.subjectEnergy Decomposition Analysis
dc.subjectIntrinsic Distortion Path
dc.subjectzigzag polymer
dc.subjectclose lying electronic states
dc.subjectferrocenium cation
dc.titleSupporting Information for: "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States"en
dc.typedatasetsr
dc.rights.licenseBY-NCsr
dcterms.abstractЗлатар, Матија; Степановић, Степан; Сwарт, Марцел; Груден, Маја;
dc.description.otherThis 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.otherThe published version of the article: [http://cer.ihtm.bg.ac.rs/handle/123456789/2894]
dc.description.otherThe peer-reviewed version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/2907]
dc.identifier.doi10.1021/acs.jcim.8b00870.s001
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/19830/ci8b00870_si_001.pdf
dc.type.versionpublishedVersionsr


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