Thermochemical and structural studies of gallic and ellagic acids
Descripción del Articulo
J.Z.D acknowledges the support funding to IQFR-CSIC (Spain) and peruvian CONCYTEC (INNÓVATE PERÚ, ECIP-1-P-030-14 Grant).
| Autores: | , , , , |
|---|---|
| Formato: | artículo |
| Fecha de Publicación: | 2019 |
| Institución: | Consejo Nacional de Ciencia Tecnología e Innovación |
| Repositorio: | CONCYTEC-Institucional |
| Lenguaje: | inglés |
| OAI Identifier: | oai:repositorio.concytec.gob.pe:20.500.12390/946 |
| Enlace del recurso: | https://hdl.handle.net/20.500.12390/946 https://doi.org/10.1016/j.jct.2018.09.027 |
| Nivel de acceso: | acceso abierto |
| Materia: | Knudsen effusion Gallic-ellagic acids Combustion calorimetry Enthalpy of formation https://purl.org/pe-repo/ocde/ford#2.03.03 |
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CONC_4664a6fa2ebfe98bbabb17357476eae2 |
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oai:repositorio.concytec.gob.pe:20.500.12390/946 |
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CONC |
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CONCYTEC-Institucional |
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4689 |
| dc.title.none.fl_str_mv |
Thermochemical and structural studies of gallic and ellagic acids |
| title |
Thermochemical and structural studies of gallic and ellagic acids |
| spellingShingle |
Thermochemical and structural studies of gallic and ellagic acids Dávalos J.Z. Knudsen effusion Gallic-ellagic acids Combustion calorimetry Enthalpy of formation https://purl.org/pe-repo/ocde/ford#2.03.03 |
| title_short |
Thermochemical and structural studies of gallic and ellagic acids |
| title_full |
Thermochemical and structural studies of gallic and ellagic acids |
| title_fullStr |
Thermochemical and structural studies of gallic and ellagic acids |
| title_full_unstemmed |
Thermochemical and structural studies of gallic and ellagic acids |
| title_sort |
Thermochemical and structural studies of gallic and ellagic acids |
| author |
Dávalos J.Z. |
| author_facet |
Dávalos J.Z. Lima C.F.R.A.C. Santos L.M.N.B.F. Romero V.L. Liebman J.F. |
| author_role |
author |
| author2 |
Lima C.F.R.A.C. Santos L.M.N.B.F. Romero V.L. Liebman J.F. |
| author2_role |
author author author author |
| dc.contributor.author.fl_str_mv |
Dávalos J.Z. Lima C.F.R.A.C. Santos L.M.N.B.F. Romero V.L. Liebman J.F. |
| dc.subject.none.fl_str_mv |
Knudsen effusion |
| topic |
Knudsen effusion Gallic-ellagic acids Combustion calorimetry Enthalpy of formation https://purl.org/pe-repo/ocde/ford#2.03.03 |
| dc.subject.es_PE.fl_str_mv |
Gallic-ellagic acids Combustion calorimetry Enthalpy of formation |
| dc.subject.ocde.none.fl_str_mv |
https://purl.org/pe-repo/ocde/ford#2.03.03 |
| description |
J.Z.D acknowledges the support funding to IQFR-CSIC (Spain) and peruvian CONCYTEC (INNÓVATE PERÚ, ECIP-1-P-030-14 Grant). |
| publishDate |
2019 |
| dc.date.accessioned.none.fl_str_mv |
2024-05-30T23:13:38Z |
| dc.date.available.none.fl_str_mv |
2024-05-30T23:13:38Z |
| dc.date.issued.fl_str_mv |
2019 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article |
| format |
article |
| dc.identifier.uri.none.fl_str_mv |
https://hdl.handle.net/20.500.12390/946 |
| dc.identifier.doi.none.fl_str_mv |
https://doi.org/10.1016/j.jct.2018.09.027 |
| dc.identifier.scopus.none.fl_str_mv |
2-s2.0-85054014123 |
| url |
https://hdl.handle.net/20.500.12390/946 https://doi.org/10.1016/j.jct.2018.09.027 |
| identifier_str_mv |
2-s2.0-85054014123 |
| dc.language.iso.none.fl_str_mv |
eng |
| language |
eng |
| dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess |
| eu_rights_str_mv |
openAccess |
| dc.publisher.none.fl_str_mv |
Academic Press |
| publisher.none.fl_str_mv |
Academic Press |
| dc.source.none.fl_str_mv |
reponame:CONCYTEC-Institucional instname:Consejo Nacional de Ciencia Tecnología e Innovación instacron:CONCYTEC |
| instname_str |
Consejo Nacional de Ciencia Tecnología e Innovación |
| instacron_str |
CONCYTEC |
| institution |
CONCYTEC |
| reponame_str |
CONCYTEC-Institucional |
| collection |
CONCYTEC-Institucional |
| repository.name.fl_str_mv |
Repositorio Institucional CONCYTEC |
| repository.mail.fl_str_mv |
repositorio@concytec.gob.pe |
| _version_ |
1844883089808949248 |
| spelling |
Publicationrp01257500rp02588600rp02589600rp02590600rp02591600Dávalos J.Z.Lima C.F.R.A.C.Santos L.M.N.B.F.Romero V.L.Liebman J.F.2024-05-30T23:13:38Z2024-05-30T23:13:38Z2019https://hdl.handle.net/20.500.12390/946https://doi.org/10.1016/j.jct.2018.09.0272-s2.0-85054014123J.Z.D acknowledges the support funding to IQFR-CSIC (Spain) and peruvian CONCYTEC (INNÓVATE PERÚ, ECIP-1-P-030-14 Grant).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.Consejo Nacional de Ciencia, Tecnología e Innovación Tecnológica - ConcytecengAcademic Pressinfo:eu-repo/semantics/openAccessKnudsen effusionGallic-ellagic acids-1Combustion calorimetry-1Enthalpy of formation-1https://purl.org/pe-repo/ocde/ford#2.03.03-1Thermochemical and structural studies of gallic and ellagic acidsinfo:eu-repo/semantics/articlereponame:CONCYTEC-Institucionalinstname:Consejo Nacional de Ciencia Tecnología e Innovacióninstacron:CONCYTEC#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#20.500.12390/946oai:repositorio.concytec.gob.pe:20.500.12390/9462024-05-30 15:36:18.755http://purl.org/coar/access_right/c_14cbinfo:eu-repo/semantics/closedAccessmetadata only accesshttps://repositorio.concytec.gob.peRepositorio Institucional CONCYTECrepositorio@concytec.gob.pe#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#<Publication xmlns="https://www.openaire.eu/cerif-profile/1.1/" id="491134f6-c42e-4dba-8469-0071db8c2be7"> <Type xmlns="https://www.openaire.eu/cerif-profile/vocab/COAR_Publication_Types">http://purl.org/coar/resource_type/c_1843</Type> <Language>eng</Language> <Title>Thermochemical and structural studies of gallic and ellagic acids</Title> <PublishedIn> <Publication> </Publication> </PublishedIn> <PublicationDate>2019</PublicationDate> <DOI>https://doi.org/10.1016/j.jct.2018.09.027</DOI> <SCP-Number>2-s2.0-85054014123</SCP-Number> <Authors> <Author> <DisplayName>Dávalos J.Z.</DisplayName> <Person id="rp01257" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Lima C.F.R.A.C.</DisplayName> <Person id="rp02588" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Santos L.M.N.B.F.</DisplayName> <Person id="rp02589" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Romero V.L.</DisplayName> <Person id="rp02590" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Liebman J.F.</DisplayName> <Person id="rp02591" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> </Authors> <Editors> </Editors> <Publishers> <Publisher> <DisplayName>Academic Press</DisplayName> <OrgUnit /> </Publisher> </Publishers> <Keyword>Knudsen effusion</Keyword> <Keyword>Gallic-ellagic acids</Keyword> <Keyword>Combustion calorimetry</Keyword> <Keyword>Enthalpy of formation</Keyword> <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.</Abstract> <Access xmlns="http://purl.org/coar/access_right" > </Access> </Publication> -1 |
| score |
13.361153 |
Nota importante:
La información contenida en este registro es de entera responsabilidad de la institución que gestiona el repositorio institucional donde esta contenido este documento o set de datos. El CONCYTEC no se hace responsable por los contenidos (publicaciones y/o datos) accesibles a través del Repositorio Nacional Digital de Ciencia, Tecnología e Innovación de Acceso Abierto (ALICIA).
La información contenida en este registro es de entera responsabilidad de la institución que gestiona el repositorio institucional donde esta contenido este documento o set de datos. El CONCYTEC no se hace responsable por los contenidos (publicaciones y/o datos) accesibles a través del Repositorio Nacional Digital de Ciencia, Tecnología e Innovación de Acceso Abierto (ALICIA).
