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dc.creatorGruden, Maja
dc.creatorZlatar, Matija
dc.date.accessioned2020-08-07T10:47:26Z
dc.date.available2021-07-02
dc.date.issued2020
dc.identifier.issn1432-881X
dc.identifier.issn1432-2234
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/4014
dc.description.abstractTo shed new light on the electronic structure of [Fe(CO)3(NO)]¯ complex ion, DFT-based analysis of the nature of chemical bonding has been performed. For this purpose, the extended transition state energy decomposition analysis alongside the natural orbitals for chemical valence has been used and results are compared to the nature and the strength of the interactions in isoelectronic [Fe(CO)4]2− complex ion. Based on orbital contribution to the interaction energy and charge flow between the fragments, the ground state can be best described as an open-shell singlet with zero formal oxidation state on iron and negative charge on the nitrosyl ligand. It is in agreement with the different nature of interactions when NO+ and CO ligands are bonded to Fe(−II).sr
dc.language.isoensr
dc.publisherSpringer Naturesr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS//sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//sr
dc.rightsembargoedAccesssr
dc.sourceTheoretical Chemistry Accountssr
dc.subjectChemical bondingsr
dc.subjectEnergy decomposition analysissr
dc.subjectDFTsr
dc.subjectOxidation statessr
dc.subjectIron complexessr
dc.subjectElectronic structuresr
dc.subjectNitrosyl ligandsr
dc.subjectNon-innocent ligandsr
dc.titleWhat is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?sr
dc.typearticlesr
dc.rights.licenseBY-NC-NDsr
dcterms.abstractЗлатар, Матија; Груден, Маја;
dc.citation.volume139
dc.citation.issue7
dc.citation.spage126
dc.identifier.wos000544964500001
dc.identifier.doi10.1007/s00214-020-02639-3
dc.citation.rankM23~
dc.description.otherThis is the peer-reviewed version of the following article: M. Gruden, M. Zlatar, What is the nature of bonding in |Fe(CO)3(NO)|− and |Fe(CO)4|2−?, Theoretical Chemistry Accounts, 2020, 139, 7, 126, doi: [https://doi.org/10.1007/s00214-020-02639-3]
dc.description.otherSupplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/4015]
dc.type.versionacceptedVersionsr
dc.identifier.scopus2-s2.0-85087300051


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