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Application of the hirshfeld atom refinement to determine the spin state of the novel Fe(III) schiff base complex

2026-08Artigo de investigação Acesso aberto
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datacite.subject.fosEngenharia e Tecnologia::Engenharia Química
datacite.subject.sdg09:Indústria, Inovação e Infraestruturas
dc.contributor.authorBuvaylo, Elena A.
dc.contributor.authorGoreshnik , Evgeny
dc.contributor.authorNesterova, Oksana V.
dc.contributor.authorNesterov, Dmytro
dc.date.accessioned2026-10-20T13:55:51Z
dc.date.available2026-10-20T13:55:51Z
dc.date.issued2026-08
dc.description.abstractThe novel complex [FeIII(HL)(L)]·2dmf (1) was successfully synthesized by reacting iron chloride with dimethylformamide solution of the Schiff base ligand (H2L). The ligand was prepared in situ through the condensation of 5-bromo-salicylaldehyde and benzhydrazide. The compound 1 was investigated by single crystal X-ray diffraction, IR spectroscopy, CASSCF/NEVPT2 and DFT theoretical calculations, revealing the high-spin (S = 5/2) state of Fe(III). The Hirshfeld Atom Refinement (HAR) of the crystal structure confirmed the sextet ground spin state of 1 through the comparison of R-factors and Hirshfeld deformation maps of the structures refined assuming high, indeterminate (S = 3/2) and low (S = 1/2) ground spin states. A series of basis sets and DFT functionals was screened, indicating that in most cases the combinations allow the correct determination of the ground state of 1. The def2-SVP double-zeta basis set combined with the GGA (Generalized Gradient Approximation) functional such as PBE or BP86 was found to be a sufficiently precise low-cost computational level. While further investigation is necessary, the results of the work tentatively suggest that the HAR could be successfully used for determination of the ground spin state of Fe(III) complexes even in the case of regular quality X-ray structures.eng
dc.identifier.citationBuvaylo, E. A., Nesterov, D. S., Goreshnik, E., & Nesterova, O. V. (2026). Application of the Hirshfeld Atom Refinement to Determine the Spin State of the Novel Fe(III) Schiff Base Complex. Compounds, 6(3), 47. https://doi.org/10.3390/compounds6030047
dc.identifier.doi10.3390/compounds6030047
dc.identifier.eissn2673-6918
dc.identifier.urihttp://hdl.handle.net/10400.21/23234
dc.language.isoeng
dc.peerreviewedyes
dc.publisherMDPI
dc.relationCentro de Química Estrutural
dc.relationUID/PRR/00100/2025
dc.relationUID/PRR2/00100/2025
dc.relationLA/P/0056/2020
dc.relation.hasversionhttps://www.mdpi.com/2673-6918/6/3/47#References
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectIron complexes
dc.subjectSchiff base ligands
dc.subjectSingle crystal X-ray crystallography
dc.subjectTheoretical calculations
dc.subjectQuantum crystallography
dc.subjectHirshfeld atom refinement
dc.subjectNoSpherA2
dc.subjectUID/00100/2025
dc.subjectUID/PRR/00100/2025
dc.subjectUID/PRR2/00100/2025
dc.subjectLA/P/0056/2020
dc.titleApplication of the hirshfeld atom refinement to determine the spin state of the novel Fe(III) schiff base complexeng
dc.typeresearch article
dspace.entity.typePublication
oaire.awardNumberUID/QUI/00100/2013
oaire.awardTitleCentro de Química Estrutural
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UID%2FQUI%2F00100%2F2013/PT
oaire.citation.issue3
oaire.citation.titleCompounds
oaire.citation.volume6
oaire.fundingStream6817 - DCRRNI ID
oaire.versionhttp://purl.org/coar/version/c_970fb48d4fbd8a85
person.familyNameNesterov
person.givenNameDmytro
person.identifier.ciencia-id0113-D4C1-26B5
person.identifier.orcid0000-0002-1095-6888
person.identifier.ridH-9238-2012
person.identifier.scopus-author-id9734086100
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
relation.isAuthorOfPublicatione1fb764a-8ef2-4da9-a6dc-7a4f18361334
relation.isAuthorOfPublication.latestForDiscoverye1fb764a-8ef2-4da9-a6dc-7a4f18361334
relation.isProjectOfPublicationa23f3867-abde-463b-9b06-d9f7a4fdc334
relation.isProjectOfPublication.latestForDiscoverya23f3867-abde-463b-9b06-d9f7a4fdc334

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