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Thermochemical and structural studies of gallic and ellagic acids

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dc.contributor.author Dávalos J.Z. es_PE
dc.contributor.author Lima C.F.R.A.C. es_PE
dc.contributor.author Santos L.M.N.B.F. es_PE
dc.contributor.author Romero V.L. es_PE
dc.contributor.author Liebman J.F. es_PE
dc.date.accessioned 2024-05-30T23:13:38Z
dc.date.available 2024-05-30T23:13:38Z
dc.date.issued 2019
dc.description J.Z.D acknowledges the support funding to IQFR-CSIC (Spain) and peruvian CONCYTEC (INNÓVATE PERÚ, ECIP-1-P-030-14 Grant).
dc.description.abstract We report a study on the energetics and structural properties of gallic (1) and ellagic (2) acids. The experimental values of standard enthalpy of formation in solid state at 298.15 K, (cd) of 1 as (−985.0 ± 2.9 kJ·mol−1) and 2 as (−1377.9 ± 4.7 kJ·mol−1) have been determined. The vapour pressure of 1 have been measure by Knudsen effusion methodology and the derived enthalpy of sublimation, , was combined with the (cd) in order to derive its gas-phase enthalpy of formation, (1,g) = −835.7 ± 4.0 kJ·mol−1. Quantum chemical calculations, at DFT (M05-2X) and composite ab initio Gn (n = 3, 4) levels of theory, provided the consistency of the experimental results and a plausible estimation of (g) of 2 as (−1128.6 ± 6.4 kJ·mol−1), which was deduced from the isodesmic-reactions methodology.
dc.description.sponsorship Consejo Nacional de Ciencia, Tecnología e Innovación Tecnológica - Concytec
dc.identifier.doi https://doi.org/10.1016/j.jct.2018.09.027
dc.identifier.scopus 2-s2.0-85054014123
dc.identifier.uri https://hdl.handle.net/20.500.12390/946
dc.language.iso eng
dc.publisher Academic Press
dc.rights info:eu-repo/semantics/openAccess
dc.subject Knudsen effusion
dc.subject Gallic-ellagic acids es_PE
dc.subject Combustion calorimetry es_PE
dc.subject Enthalpy of formation es_PE
dc.subject.ocde https://purl.org/pe-repo/ocde/ford#2.03.03
dc.title Thermochemical and structural studies of gallic and ellagic acids
dc.type info:eu-repo/semantics/article
dspace.entity.type Publication
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