Acetic acid molecular aggregates

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dc.contributor.authorCardenas-Jirón, GI
dc.contributor.authorZuloaga, F
dc.date.accessioned2025-01-21T01:31:51Z
dc.date.available2025-01-21T01:31:51Z
dc.date.issued1999
dc.description.abstractWe present a theoretical study of global and local energetic and electronic properties to rationalize the formation process of molecular aggregates of acetic acid. Total energy, electronic chemical potential (mu), hardness (eta), and softness (S) are determined as a function of the size of the aggregate. We show that mu, eta, and S are observable properties to indicate structural changes occurring along the aggregation process. From the local point of view, the hydrogen bonding is characterized by making use of the energy and softness (SOH) associated with that interaction. In relation to the determination of S-O ... H we propose an analytic form to obtain the hydrogen bonding fukui function. The excellent results obtained indicate that our model is useful for characterizing local intermolecular interactions and provides a starting point to determine indexes of local reactivity in these molecular systems. A global and local Principle of Minimum Softness is shown to be occurring when the aggregate is growing.
dc.fuente.origenWOS
dc.identifier.eissn1520-5215
dc.identifier.issn1089-5639
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/97154
dc.identifier.wosidWOS:000083151200015
dc.issue.numero40
dc.language.isoen
dc.pagina.final8061
dc.pagina.inicio8056
dc.revistaJournal of physical chemistry a
dc.rightsacceso restringido
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleAcetic acid molecular aggregates
dc.typeartículo
dc.volumen103
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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