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dc.contributor.authorPanida Surawatanawongen_US
dc.contributor.authorStephen Sproulesen_US
dc.contributor.authorFrank Neeseen_US
dc.contributor.authorKarl Wieghardten_US
dc.contributor.otherMax Planck Institute fur Chemische Energiekonversionen_US
dc.contributor.otherMahidol Universityen_US
dc.contributor.otherUniversity of Manchesteren_US
dc.contributor.otherUniversitat Bonnen_US
dc.date.accessioned2018-05-03T08:06:27Z-
dc.date.available2018-05-03T08:06:27Z-
dc.date.issued2011-12-05en_US
dc.identifier.citationInorganic Chemistry. Vol.50, No.23 (2011), 12064-12074en_US
dc.identifier.issn00201669en_US
dc.identifier.other2-s2.0-82355164622en_US
dc.identifier.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=82355164622&origin=inwarden_US
dc.identifier.urihttp://repository.li.mahidol.ac.th/dspace/handle/123456789/11686-
dc.description.abstractThe electronic structures and spectroscopic parameters for the electron transfer series of [Fe(NO)(L) 2 ] z (z = 1+, 0, 1-, 2-, 3-; L = S 2 C 2 R 2 ; R = p-tolyl (1) and CN (2)) were calculated and compared to experiment. Some compounds in the series were isolated and characterized by spectroscopy. The calculations support the notion that all the monocation (S t = 0), neutral (S t = 1 / 2 ), and monoanion (S t = 0) complexes contain NO + (S NO = 0), in which the redox active fragment is either the bis-dithiolene (2 L) or the central iron. The calculated electronic structures give insight into how p-tolyl and CN substituents and the redox states of the 2 L ligand impact the spin density on the iron in the monocation and neutral species. The electronic structure of [1] 0 has some [Fe I (NO + )(L 2 2- )] 0 character in resonance with [Fe II (NO + )(L 2 2- )] 0 whereas [2] 0 has a smaller amount of a [Fe I (NO + )(L 2 2- )] 0 description in its ground state wavefunction. Similarly, the electronic structure of [1] 1+ also has some [Fe I (NO + )(L 2 1- )] 1+ character in resonance with [Fe II (NO + )(L 2 2- )] 1+ whereas [2] 1+ is best described as [Fe II (NO + )(L • ) 2 ] 1+ . For the monoanion, the bis-dithiolene fragment is fully reduced and both [1] - and [2] - are best formulated as [Fe II (NO + )(L 2 4- )] - . The reduction of the monoanion to give dianions [1] 2- and [2] 2- results in {FeNO} 7 species. The calculated 57 Fe isomer shift and hyperfine couplings are in line with the experiment and support a description of the form [Fe III (NO - )(L 2 4- )] 2- , in which Fe(III) S Fe = 3 / 2 is antiferromagnetically coupled to NO - (S NO = 1). Finally, the calculated redox potential and ν(NO) frequency for the {FeNO} 8 trianionic species [2] 3- is in agreement with experiment and consistent with a triplet ground state [Fe II (NO - )(L 2 4- )] 3- , in which Fe(II) (S Fe = 2) is involved in antiferromagnetic coupling with NO - (S NO = 1). © 2011 American Chemical Society.en_US
dc.rightsMahidol Universityen_US
dc.source.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=82355164622&origin=inwarden_US
dc.subjectChemistryen_US
dc.titleElectronic structures and spectroscopy of the electron transfer series [Fe(NO)L <inf>2</inf>] <sup>z</sup> (z = 1+, 0, 1-, 2-,3-; L = dithiolene)en_US
dc.typeArticleen_US
dc.rights.holderSCOPUSen_US
dc.identifier.doi10.1021/ic201565den_US
Appears in Collections:Scopus 2011-2015

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