Analysis of non-innocence of phosphaquinodimethane ligands when charge and aromaticity come into play

Junker, Philip; Rey Planells, Alicia; Espinosa Ferao, Arturo; Streubel, Rainer

Publication:
Analysis of non-innocence of phosphaquinodimethane ligands when charge and aromaticity come into play

dc.contributor.author	Junker, Philip
dc.contributor.author	Rey Planells, Alicia
dc.contributor.author	Espinosa Ferao, Arturo
dc.contributor.author	Streubel, Rainer
dc.contributor.department	Química Orgánica
dc.date.accessioned	2025-03-12T07:02:51Z
dc.date.available	2025-03-12T07:02:51Z
dc.date.issued	2021-06-25
dc.description	© 2021 The Authors. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ This document is the Published Manuscript version of a Published Work that appeared in final form in Chemistry - A European Journal. To access the final edited and published work see https://doi.org/10.1002/chem.202100420	es
dc.description.abstract	Several phosphaquinodimethanes and their M(CO)5 complexes (M=Cr, Mo, W) and model derivatives have been theoretically investigated regarding the quest of non-innocence. Computed structural and electronic properties of the P-Me/NH2 substituted phosphaquinodimethanes and tungsten complexes revealed an interesting non-innocent ligand behaviour for the radical anion complexes with distonic ion character and a strong rearomatization of the middle phenyl ring. The latter was further probed taking also geometric aromaticity (HOMA) and quinoid distortion parameters (HOMQc) into account, as well as NICS(1). Furthermore, the effect of the P-substitution was investigated for real (or plausible) complexes and their free ligands focusing on the resulting aromaticity at the middle phenyl ring and vertical one-electron redox processes. The best picture of ligand engagement in redox changes was provided by representing NICS(1) values versus HOMA and the new geometric distortion parameter HOMQc8.	es
dc.format	application/pdf	es
dc.format.extent	10	es
dc.identifier.citation	Chemistry - A European Journal, 2021, Vol. 27, Issue 36, pp. 9350-9359
dc.identifier.doi	https://doi.org/10.1002/chem.202100420
dc.identifier.issn	Print: 0947-6539
dc.identifier.issn	Electronic: 1521-3765
dc.identifier.uri	http://hdl.handle.net/10201/151573
dc.language	eng	es
dc.publisher	Wiley	es
dc.relation	We acknowledge financial support by the Deutsche Forschungsgemeinschaft (STR 411/46-1). Open access funding enabled and organized by Projekt DEAL.	es
dc.relation.publisherversion	https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202100420	es
dc.rights	info:eu-repo/semantics/openAccess	es
dc.rights	Attribution-NonCommercial-NoDerivatives 4.0 Internacional	*
dc.rights.uri	http://creativecommons.org/licenses/by-nc-nd/4.0/	*
dc.subject	Aromaticity	es
dc.subject	DFT calculation	es
dc.subject	Geometric distortion	es
dc.subject	NICS	es
dc.subject	Phosphaquinodimetane	es
dc.title	Analysis of non-innocence of phosphaquinodimethane ligands when charge and aromaticity come into play	es
dc.type	info:eu-repo/semantics/article	es
dspace.entity.type	Publication	es