dc.contributor.author | Sanz, Pablo | |
dc.contributor.author | Montero-Campillo, M. Merced | |
dc.contributor.author | Mo Romero, Otilia | |
dc.contributor.author | Yáñez Montero, Manuel | |
dc.contributor.author | Alkorta, Ibon | |
dc.contributor.author | Elguero, José | |
dc.contributor.other | UAM. Departamento de Química | es_ES |
dc.date.accessioned | 2019-05-20T12:49:00Z | |
dc.date.available | 2019-05-20T12:49:00Z | |
dc.date.issued | 2018-06-20 | |
dc.identifier.citation | Theoretical Chemistry Accounts 137 (2018): 97 | en_US |
dc.identifier.issn | 1432-881X (print) | es_ES |
dc.identifier.issn | 1432-2234 (online) | es_ES |
dc.identifier.uri | http://hdl.handle.net/10486/687565 | |
dc.description.abstract | Through the use of high-level G4-theory calculations we have investigated the structure,
stability and bonding of a set of Mg derivatives formed by replacing the –OH group of
malonaldehyde or only the hydrogen atom of this group by a –MgH group. To give
insight on the resonance-assisted phenomenon, which might be involved in the
stabilization of these compounds, we also included the corresponding saturated
analogues in our survey. The effect of the rigidity of the molecular framework was
considered by analyzing the Mg-derivatives of (Z)-4-(hydroxymethylene)cyclobut-2-
enone, obtained through the same substitutions mentioned above. The effect of
replacing the carbonyl group by an imino group was also contemplated. In all cases, the
global minimum is a cyclic conformer stabilized through the formation of rather strong
intramolecular magnesium bonds. The strength of these interactions is directly related
with the intrinsic basicity of the carbonyl group (or the imino group) and the intrinsic
acidity of the –MgH group, rather than with a resonance-assisted phenomenon. As a
matter of fact, for all the investigated systems, the conclusion is that resonance in the
cyclic conformer is directly correlated with the strength of the intramolecular
magnesium bond, and not vice-versa. Interestingly, the strength and characteristics of
these interactions for these Mg-containing derivatives are very similar to those of the
corresponding Be-containing analogues | en_US |
dc.description.sponsorship | Work supported by the Projects CTQ2015-63997-C2 and CTQ2016-76061-P of the Ministerio de Economía y Competitividad of Spain, FOTOCARBON-CM S2013/MIT-2841 of the Comunidad Autónoma de Madrid and by the COST Action CM1204 of the EU Framework Programme. Horizon 2020 | en_US |
dc.format.extent | 20 pag. | es_ES |
dc.format.mimetype | application/pdf | en |
dc.language.iso | eng | en |
dc.publisher | Springer-Verlag GmbH Germany, part of Springer Nature | en_US |
dc.relation.ispartof | Theoretical Chemistry Accounts | en_US |
dc.rights | © 2018 Springer-Verlag GmbH Germany, part of Springer Nature | es_ES |
dc.subject.other | Ab initio calculations | en_US |
dc.subject.other | Intramolecular interactions | en_US |
dc.subject.other | Magnesium bonds | en_US |
dc.subject.other | Beryllium bonds | en_US |
dc.subject.other | Magnesium-bonding-assisted resonance (MgBAR) | en_US |
dc.title | Intramolecular magnesium bonds in malonaldehyde-like systems. A critical view of the resonance-assisted phenomena | en_US |
dc.type | article | en |
dc.subject.eciencia | Química | es_ES |
dc.date.embargoend | 2019-06-20 | |
dc.relation.publisherversion | https://doi.org/10.1007/s00214-018-2274-4 | es_ES |
dc.identifier.doi | 10.1007/s00214-018-2274-4 | es_ES |
dc.identifier.publicationfirstpage | 97-1 | es_ES |
dc.identifier.publicationissue | 137 | es_ES |
dc.identifier.publicationlastpage | 97-12 | es_ES |
dc.relation.projectID | Gobierno de España. CTQ2015-63997-C2 | es_ES |
dc.relation.projectID | Gobierno de España. CTQ2016-76061-P | es_ES |
dc.relation.projectID | Comunidad de Madrid. S2013/MIT-2841/FOTOCARBON-CAM | es_ES |
dc.type.version | info:eu-repo/semantics/acceptedVersion | en |
dc.rights.accessRights | openAccess | en |
dc.facultadUAM | Facultad de Ciencias | |