Highs and Lows of Bond Lengths: Is There Any Limit?

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dc.contributor.authorLobato Fernández, Álvaro
dc.contributor.authorSalvadó, Miguel A.
dc.contributor.authorRecio, J. Manuel
dc.contributor.authorTaravillo Corralo, Mercedes
dc.contributor.authorGarcía Baonza, Valentín
dc.date.accessioned2023-06-17T08:22:01Z
dc.date.available2023-06-17T08:22:01Z
dc.date.issued2021-04-12
dc.descriptionCRUE-CSIC (Acuerdos Transformativos 2021)
dc.description.abstractTwo 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 us to anticipate the range of possible distances 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 can be calculated 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 are used to place our model in the correct framework and to formulate a conjecture for chained interactions, which offers an explanation for the multimodal histogram of O-H distances reported for hundreds of chemical systems.
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipMinisterio de Ciencia e Innovación (MICINN)
dc.description.sponsorshipPrincipado de Asturias FICYT
dc.description.statuspub
dc.eprint.idhttps://eprints.ucm.es/id/eprint/70314
dc.identifier.doi10.1002/anie.202102967
dc.identifier.issn1433-7851
dc.identifier.officialurlhttps://doi.org/10.1002/anie.202102967
dc.identifier.urihttps://hdl.handle.net/20.500.14352/6781
dc.issue.number31
dc.journal.titleAngewandte Chemie International Edition
dc.language.isoeng
dc.page.final17036
dc.page.initial17028
dc.publisherWiley
dc.relation.projectIDPGC2018-094814-B-C21, PGC2018-094814-B-C22 and RED2018-102612-T
dc.relation.projectIDFC-GRUPINIDI/2018/000177
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España
dc.rights.accessRightsopen access
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subject.cdu544
dc.subject.keywordELF (electron localization function)
dc.subject.keywordbond length
dc.subject.keywordcarbon-carbon bonds
dc.subject.keywordhydrogen bonds
dc.subject.keywordpotential energy curve.
dc.subject.ucmQuímica física (Química)
dc.titleHighs and Lows of Bond Lengths: Is There Any Limit?
dc.typejournal article
dc.volume.number60
dspace.entity.typePublication
relation.isAuthorOfPublication64eee527-573c-426e-b543-11d4c938309e
relation.isAuthorOfPublicationc979de35-3221-4889-beda-e4d8357c9fa4
relation.isAuthorOfPublication73d18024-91cf-4d78-8f32-ad7b08310be1
relation.isAuthorOfPublication.latestForDiscovery64eee527-573c-426e-b543-11d4c938309e
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