An Objective Alternative to IUPACQs Approach To Assign Oxidation States
dc.contributor.author
dc.date.accessioned
2019-07-10T07:29:50Z
dc.date.available
2021-04-07T08:03:01Z
dc.date.issued
2018-08-13
dc.identifier.issn
1433-7851
dc.identifier.uri
dc.description.abstract
The IUPAC has recently clarified the term oxidation state (OS), and provided algorithms for its determination based on the ionic approximation (IA) of the bonds supported by atomic electronegativities (EN). Unfortunately, there are a number of exceptions and ambiguities in IUPAC's algorithms when it comes to practical applications. Our comprehensive study reveals the critical role of the chemical environment on establishing the OS, which cannot always be properly predicted using fix atomic EN values. By identifying what we define here as subsystems of enhanced stability within the molecular system, the OS can be safely assigned in many cases without invoking exceptions. New insights about the effect of local aromaticity upon OS are revealed. Moreover, we prove that there are intrinsic limitations of the IA that cannot be overcome. In this context, the effective oxidation state (EOS) analysis arises as a robust and general scheme to derive an OS without any external guidance
dc.description.sponsorship
Ministerio de Educación, Cultura y Deporte. Grant Numbers: CTQ2014-59212-P, CTQ2014-52525-P, BES-2012-052801
Agència de Gestió d'Ajuts Universitaris i de Recerca. Grant Numbers: 2014SGR1202, 2014SGR931
Universitat de Girona. Grant Number: GdRCompet-UdG2017
European Regional Development Fund. Grant Number: UNGI104E-801
dc.format.extent
5 p.
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Wiley
dc.relation
info:eu-repo/grantAgreement/MINECO//CTQ2014-59212-P/ES/SPIN STATE AND ENZYMATIC CATALYSIS BASED ON BOTTOM-UP COMPUTATIONAL DESIGN/
info:eu-repo/grantAgreement/MINECO//CTQ2014-52525-P/ES/FUNCIONALES DFT PARA EL CALCULO DE PROPIEDADES OPTICAS NO LINEALES/
dc.relation.isformatof
Versió postprint del document publicat a: https://doi.org/10.1002/anie.201802745
dc.relation.ispartof
© Angewandte Chemie International Edition, 2018, vol. 57, núm. 33, p. 10525-10529
dc.relation.ispartofseries
Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.source
Postils, Verònica Delgado Alonso, Carlos Luis Luis, Josep Maria Salvador Sedano, Pedro 2018 An Objective Alternative to IUPACQs Approach To Assign Oxidation States Angewandte Chemie International Edition 57 33 10525 10529
dc.title
An Objective Alternative to IUPACQs Approach To Assign Oxidation States
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.embargo.terms
2019-08-13T00:00:00Z
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2019-08-13
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
028431
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
dc.relation.ProjectAcronym
dc.identifier.eissn
1521-3773