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Highs and lows of bond lengths: Is there any limit?

dc.contributor.authorLobato Fernández, Álvaro 
dc.contributor.authorSalvado Sánchez, Miguel Ángel 
dc.contributor.authorRecio Muñiz, José Manuel 
dc.contributor.authorTaravillo, Mercedes
dc.contributor.authorBaonza, Valentín G.
dc.date.accessioned2021-04-20T11:43:14Z
dc.date.available2021-04-20T11:43:14Z
dc.date.issued2021
dc.identifier.citationAngewandte Chemie International Edition (2021); doi:10.1002/anie.202102967
dc.identifier.issn1433-7851
dc.identifier.urihttp://hdl.handle.net/10651/58201
dc.description.abstractWe argue that two distinct points on the potential energy curve (PEC) of a pairwise interaction, the zero‐energy crossing point and the point where the stretching force constant vanishes, allow to anticipate the range of possible distances one can expect between two atoms in diatomic, molecular moieties and crystalline systems. We show that these bond stability boundaries are unambiguously defined and correlate with topological descriptors of electron density‐based scalar fields, and we put forward a practical method to calculate them easily using generic PECs. Chemical databases and quantum‐mechanical calculations are used to analyze a full set of diatomic bonds of atoms from the s‐p main block. Emphasis is placed on the effect of substituents in C‐C covalent bonds, concluding that distances shorter than 1.14 Å or longer than 2.0 Å are unlikely to be achieved, in agreement with ultra‐high‐pressure data and transition state distances, respectively. Presumed exceptions, often due to changes in the reference state or ill‐defined dissociation energies (e.g. O 2 2+ ), are used to place our model in the correct framework and to formulate a conjecture for chained‐interactions, which offers a first explanation for the multimodal histogram of O‐H distances reported for hundreds of chemical systems.spa
dc.description.sponsorshipThis work was supported by the Spanish National Research Agency (AEI) through projects PGC2018-094814-B-C21, PGC2018-094814-B-C22 and RED2018-102612-T, and Principado de Asturias FICYT under Project No. FC-GRUPINIDI/2018/000177.spa
dc.language.isoengspa
dc.relation.ispartofAngewandte Chemie International Editionspa
dc.rights© 2021 Wiley‐VCH GmbH
dc.rightsCC Reconocimiento - No Comercial - Sin Obra Derivada 4.0 Internacional
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titleHighs and lows of bond lengths: Is there any limit?spa
dc.typeinfo:eu-repo/semantics/articlespa
dc.identifier.doi10.1002/anie.202102967
dc.type.dcmitextspa
dc.relation.projectIDGRUPINIDI/2018/000177spa
dc.relation.projectIDAEI/PGC2018-094814-B-C21spa
dc.relation.projectIDAEI/PGC2018-094814-B-C22spa
dc.relation.projectIDAEI/RED2018-102612-Tspa
dc.relation.publisherversionhttps://doi.org/10.1002/anie.202102967spa
dc.rights.accessRightsinfo:eu-repo/semantics/openAccessspa


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