Gas-phase proton affinity and basicity of hydroxybenzophenones
Descripción del Articulo
The support of the Peruvian Scholarship program UNI-agreement No 167 - 2015 – Fondecyct-UNI, CONCYTEC (Lima, Perú) is gratefully acknowledged. AFL acknowledges the support from the Brazilian funding agencies CNPq, FAPESP and CAPES.
| Autores: | , , , |
|---|---|
| Formato: | artículo |
| Fecha de Publicación: | 2018 |
| Institución: | Consejo Nacional de Ciencia Tecnología e Innovación |
| Repositorio: | CONCYTEC-Institucional |
| Lenguaje: | inglés |
| OAI Identifier: | oai:repositorio.concytec.gob.pe:20.500.12390/624 |
| Enlace del recurso: | https://hdl.handle.net/20.500.12390/624 https://doi.org/10.1016/j.cplett.2018.10.033 |
| Nivel de acceso: | acceso abierto |
| Materia: | Proton affinity Alkalinity Computation theory Gases Ketones Mass spectrometry Plants (botany) B3LYP B3LYP/6-311++G DFT calculation ESI-TQ MS Gasphase Hydroxybenzophenone Isomers https://purl.org/pe-repo/ocde/ford#1.04.00 |
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CONC_0d30a04eaf8f16e5ff5920be44be2734 |
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oai:repositorio.concytec.gob.pe:20.500.12390/624 |
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CONC |
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CONCYTEC-Institucional |
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4689 |
| dc.title.none.fl_str_mv |
Gas-phase proton affinity and basicity of hydroxybenzophenones |
| title |
Gas-phase proton affinity and basicity of hydroxybenzophenones |
| spellingShingle |
Gas-phase proton affinity and basicity of hydroxybenzophenones Carlos L.R. Proton affinity Alkalinity Computation theory Gases Gases Ketones Mass spectrometry Plants (botany) B3LYP B3LYP/6-311++G B3LYP/6-311++G DFT calculation ESI-TQ MS Gasphase Hydroxybenzophenone Isomers https://purl.org/pe-repo/ocde/ford#1.04.00 |
| title_short |
Gas-phase proton affinity and basicity of hydroxybenzophenones |
| title_full |
Gas-phase proton affinity and basicity of hydroxybenzophenones |
| title_fullStr |
Gas-phase proton affinity and basicity of hydroxybenzophenones |
| title_full_unstemmed |
Gas-phase proton affinity and basicity of hydroxybenzophenones |
| title_sort |
Gas-phase proton affinity and basicity of hydroxybenzophenones |
| author |
Carlos L.R. |
| author_facet |
Carlos L.R. Loro H. Lago A.F. Dávalos J.Z. |
| author_role |
author |
| author2 |
Loro H. Lago A.F. Dávalos J.Z. |
| author2_role |
author author author |
| dc.contributor.author.fl_str_mv |
Carlos L.R. Loro H. Lago A.F. Dávalos J.Z. |
| dc.subject.none.fl_str_mv |
Proton affinity |
| topic |
Proton affinity Alkalinity Computation theory Gases Gases Ketones Mass spectrometry Plants (botany) B3LYP B3LYP/6-311++G B3LYP/6-311++G DFT calculation ESI-TQ MS Gasphase Hydroxybenzophenone Isomers https://purl.org/pe-repo/ocde/ford#1.04.00 |
| dc.subject.es_PE.fl_str_mv |
Alkalinity Computation theory Gases Gases Ketones Mass spectrometry Plants (botany) B3LYP B3LYP/6-311++G B3LYP/6-311++G DFT calculation ESI-TQ MS Gasphase Hydroxybenzophenone Isomers |
| dc.subject.ocde.none.fl_str_mv |
https://purl.org/pe-repo/ocde/ford#1.04.00 |
| description |
The support of the Peruvian Scholarship program UNI-agreement No 167 - 2015 – Fondecyct-UNI, CONCYTEC (Lima, Perú) is gratefully acknowledged. AFL acknowledges the support from the Brazilian funding agencies CNPq, FAPESP and CAPES. |
| publishDate |
2018 |
| 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 |
2018 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article |
| format |
article |
| dc.identifier.uri.none.fl_str_mv |
https://hdl.handle.net/20.500.12390/624 |
| dc.identifier.doi.none.fl_str_mv |
https://doi.org/10.1016/j.cplett.2018.10.033 |
| dc.identifier.scopus.none.fl_str_mv |
2-s2.0-85054821801 |
| url |
https://hdl.handle.net/20.500.12390/624 https://doi.org/10.1016/j.cplett.2018.10.033 |
| identifier_str_mv |
2-s2.0-85054821801 |
| dc.language.iso.none.fl_str_mv |
eng |
| language |
eng |
| dc.relation.ispartof.none.fl_str_mv |
Chemical Physics Letters |
| dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess |
| eu_rights_str_mv |
openAccess |
| dc.publisher.none.fl_str_mv |
Elsevier B.V. |
| publisher.none.fl_str_mv |
Elsevier B.V. |
| 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_ |
1844882999744659456 |
| spelling |
Publicationrp01258600rp00945500rp01259600rp01257600Carlos L.R.Loro H.Lago A.F.Dávalos J.Z.2024-05-30T23:13:38Z2024-05-30T23:13:38Z2018https://hdl.handle.net/20.500.12390/624https://doi.org/10.1016/j.cplett.2018.10.0332-s2.0-85054821801The support of the Peruvian Scholarship program UNI-agreement No 167 - 2015 – Fondecyct-UNI, CONCYTEC (Lima, Perú) is gratefully acknowledged. AFL acknowledges the support from the Brazilian funding agencies CNPq, FAPESP and CAPES.The gas-phase Proton Affinity (PA) and Basicity (GB) of 2-, 3- and 4-hydroxybenzophenone isomers have been experimentally determined by the Extended Kinetic Cooks Method (EKCM), using ESI-TQ Mass Spectrometry. Our results show that 4-hydroxybenzophenone isomer (PA = 912.6 ± 8.4 kJ·mol−1) is in the order of 10 kJ·mol−1 more basic than the 2- and 3-hydroxybenzophenones isomers. The results have been rationalized and discussed by means of computational DFT calculations at B3LYP/6-311++G(d,p) level of theory.Consejo Nacional de Ciencia, Tecnología e Innovación Tecnológica - ConcytecengElsevier B.V.Chemical Physics Lettersinfo:eu-repo/semantics/openAccessProton affinityAlkalinity-1Computation theory-1Gases-1Gases-1Ketones-1Mass spectrometry-1Plants (botany)-1B3LYP-1B3LYP/6-311++G-1B3LYP/6-311++G-1DFT calculation-1ESI-TQ MS-1Gasphase-1Hydroxybenzophenone-1Isomers-1https://purl.org/pe-repo/ocde/ford#1.04.00-1Gas-phase proton affinity and basicity of hydroxybenzophenonesinfo: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#20.500.12390/624oai:repositorio.concytec.gob.pe:20.500.12390/6242024-05-30 15:35:50.368http://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#<Publication xmlns="https://www.openaire.eu/cerif-profile/1.1/" id="90017134-62d4-43aa-9fd8-c5a119f67955"> <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>Gas-phase proton affinity and basicity of hydroxybenzophenones</Title> <PublishedIn> <Publication> <Title>Chemical Physics Letters</Title> </Publication> </PublishedIn> <PublicationDate>2018</PublicationDate> <DOI>https://doi.org/10.1016/j.cplett.2018.10.033</DOI> <SCP-Number>2-s2.0-85054821801</SCP-Number> <Authors> <Author> <DisplayName>Carlos L.R.</DisplayName> <Person id="rp01258" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Loro H.</DisplayName> <Person id="rp00945" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Lago A.F.</DisplayName> <Person id="rp01259" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Dávalos J.Z.</DisplayName> <Person id="rp01257" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> </Authors> <Editors> </Editors> <Publishers> <Publisher> <DisplayName>Elsevier B.V.</DisplayName> <OrgUnit /> </Publisher> </Publishers> <Keyword>Proton affinity</Keyword> <Keyword>Alkalinity</Keyword> <Keyword>Computation theory</Keyword> <Keyword>Gases</Keyword> <Keyword>Gases</Keyword> <Keyword>Ketones</Keyword> <Keyword>Mass spectrometry</Keyword> <Keyword>Plants (botany)</Keyword> <Keyword>B3LYP</Keyword> <Keyword>B3LYP/6-311++G</Keyword> <Keyword>B3LYP/6-311++G</Keyword> <Keyword>DFT calculation</Keyword> <Keyword>ESI-TQ MS</Keyword> <Keyword>Gasphase</Keyword> <Keyword>Hydroxybenzophenone</Keyword> <Keyword>Isomers</Keyword> <Abstract>The gas-phase Proton Affinity (PA) and Basicity (GB) of 2-, 3- and 4-hydroxybenzophenone isomers have been experimentally determined by the Extended Kinetic Cooks Method (EKCM), using ESI-TQ Mass Spectrometry. Our results show that 4-hydroxybenzophenone isomer (PA = 912.6 ± 8.4 kJ·mol−1) is in the order of 10 kJ·mol−1 more basic than the 2- and 3-hydroxybenzophenones isomers. The results have been rationalized and discussed by means of computational DFT calculations at B3LYP/6-311++G(d,p) level of theory.</Abstract> <Access xmlns="http://purl.org/coar/access_right" > </Access> </Publication> -1 |
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13.466479 |
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).
