Understanding chemical binding using the Berlin function and the reaction force

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dc.contributor.authorChakraborty, Debajit
dc.contributor.authorCardenas, Carlos
dc.contributor.authorEchegaray, Eleonora
dc.contributor.authorToro Labbe, Alejandro
dc.contributor.authorAyers, Paul W.
dc.date.accessioned2024-01-10T12:10:28Z
dc.date.available2024-01-10T12:10:28Z
dc.date.issued2012
dc.description.abstractWe use the derivative of the electron density with respect to the reaction coordinate, interpreted through the Berlin binding function, to identify portions of the reaction path where chemical bonds are breaking and forming. The results agree with the conventional description for S(N)2 reactions, but they are much more general and can be used to elucidate other types of reactions also. Our analysis offers support for, and detailed information about, the use of the reaction force profile to separate the reaction coordinates into intervals, each with characteristic extents of geometry change and electronic rearrangement. (C) 2012 Elsevier B.V. All rights reserved.
dc.description.funderCanada Research Chairs
dc.description.funderNSERC
dc.description.funderFondecyt
dc.description.funderFinanciamiento basal para centros cientificos y tecnologicos de excelencia
dc.fechaingreso.objetodigital2024-04-02
dc.format.extent4 páginas
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.cplett.2012.04.050
dc.identifier.eissn1873-4448
dc.identifier.issn0009-2614
dc.identifier.urihttps://doi.org/10.1016/j.cplett.2012.04.050
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/76580
dc.identifier.wosidWOS:000305802600033
dc.information.autorucQuímica;Echegaray E;S/I;119880
dc.information.autorucQuímica;Toro-Labbe A ;S/I;99827
dc.language.isoen
dc.nota.accesocontenido parcial
dc.pagina.final171
dc.pagina.inicio168
dc.publisherELSEVIER
dc.revistaCHEMICAL PHYSICS LETTERS
dc.rightsacceso restringido
dc.subjectMOLECULAR CHARGE-DISTRIBUTIONS
dc.subjectREACTION ELECTRONIC FLUX
dc.subjectNUCLEAR FUKUI FUNCTION
dc.subjectPROTON-TRANSFER
dc.subjectDENSITY
dc.subjectPREDICTION
dc.subjectREGIONS
dc.subjectSERIES
dc.subjectPATH
dc.subjectATOM
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleUnderstanding chemical binding using the Berlin function and the reaction force
dc.typeartículo
dc.volumen539
sipa.codpersvinculados119880
sipa.codpersvinculados99827
sipa.indexWOS
sipa.indexScopus
sipa.trazabilidadCarga SIPA;09-01-2024
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