Role of spin state and ligand charge in coordination patterns in complexes of 2,6-diacetylpyridinebis(semioxamazide) with 3d-block metal ions: A density functional theory study
dc.contributor.author
dc.date.accessioned
2015-11-04T11:21:02Z
dc.date.available
2015-11-04T11:21:02Z
dc.date.issued
2013
dc.identifier.issn
0020-1669
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dc.description.abstract
We report here a systematic computational study on the effect of the spin state and ligand charge on coordination preferences for a number of 3d-block metal complexes with the 2,6-diacetylpyridinebis(semioxamazide) ligand and its mono- and dianionic analogues. Our calculations show excellent agreement for the geometries compared with the available X-ray structures and clarify some intriguing experimental observations. The absence of a nickel complex in seven-coordination is confirmed here, which is easily explained by inspection of the molecular orbitals that involve the central metal ion. Moreover, we find here that changes in the spin state lead to completely different coordination modes, in contrast to the usual situation that different spin states mainly result in changes in the metal-ligand bond lengths. Both effects result from different occupations of a combination of π- and σ-antibonding and nonbonding orbitals
dc.description.sponsorship
The following organizations are thanked for financial support: the Ministerio de Ciencia e Innovacion (MICINN; Project CTQ2011-25086/BQU), the DIUE of the Generalitat de Catalunya (Project 2009SGR528, Xarxa de Referencia en Quimica Teorica i Computacional), and the Serbian Ministry of Education and Science (Grant 172035). Financial support from MICINN (Ministry of Science and Innovation, Spain) and the FEDER fund (European Fund for Regional Development) was provided by Grant UNGI08-4E-003
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society (ACS)
dc.relation
info:eu-repo/grantAgreement/MICINN//CTQ2011-25086/ES/MODELIZACION MULTIESCALAR EN (BIO)QUIMICA/
AGAUR/2009-2014/2009 SGR-528
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Reproducció digital del document publicat a: http://dx.doi.org/10.1021/ic401752n
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© Inorganic Chemistry, 2013, vol. 52, núm. 23, p. 13415-13423
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
Role of spin state and ligand charge in coordination patterns in complexes of 2,6-diacetylpyridinebis(semioxamazide) with 3d-block metal ions: A density functional theory study
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
018352
dc.contributor.funder
dc.relation.ProjectAcronym
dc.identifier.eissn
1520-510X