Using Sanderson's principle to estimate global electronic properties and bond energies of hydrogen-bonded complexes

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dc.contributor.authorGutierrez Oliva, S
dc.contributor.authorJaque, P
dc.contributor.authorToro Labbe, A
dc.date.accessioned2024-01-10T12:10:40Z
dc.date.available2024-01-10T12:10:40Z
dc.date.issued2000
dc.description.abstractIn this paper, we use Sanderson's geometric mean equalization principle for electronegativity (chi) to derive expressions for molecular hardness (eta) and its derivative (gamma) that are used to estimate the electronic properties of 14 molecules and bimolecular hydrogen-bonded complexes. Beyond the determination of electronic properties, it is shown that Sanderson's scheme can be very useful as a method for rationalizing chemical reactions when both N and upsilon change. We have found that the conditions of maximum hardness and minimum polarizability complement the minimum energy criterion for stability of molecular aggregates. Finally, we propose a new scheme for obtaining molecular properties from the isolated fragments that produces results that are in excellent agreement with those determined through Sanderson's scheme.
dc.fechaingreso.objetodigital2024-04-23
dc.format.extent10 páginas
dc.fuente.origenWOS
dc.identifier.doi10.1021/jp000777e
dc.identifier.issn1089-5639
dc.identifier.urihttps://doi.org/10.1021/jp000777e
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/76596
dc.identifier.wosidWOS:000089711000016
dc.information.autorucQuímica;Toro-Labbé A;S/I;99827
dc.issue.numero39
dc.language.isoen
dc.nota.accesocontenido parcial
dc.pagina.final8964
dc.pagina.inicio8955
dc.publisherAMER CHEMICAL SOC
dc.revistaJOURNAL OF PHYSICAL CHEMISTRY A
dc.rightsacceso restringido
dc.subjectDENSITY-FUNCTIONAL THEORY
dc.subjectRESONANT PHOTOACOUSTIC-SPECTROSCOPY
dc.subjectGEOMETRIC MEAN PRINCIPLE
dc.subjectELECTRONEGATIVITY EQUALIZATION
dc.subjectHARDNESS DIFFERENCES
dc.subjectPROTON-TRANSFER
dc.subjectMOLECULES
dc.subjectVIEWPOINT
dc.subjectATOMS
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleUsing Sanderson's principle to estimate global electronic properties and bond energies of hydrogen-bonded complexes
dc.typeartículo
dc.volumen104
sipa.codpersvinculados99827
sipa.indexWOS
sipa.indexScopus
sipa.trazabilidadCarga SIPA;09-01-2024
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