Gas phase proton affinity and basicity of methylated uracil-derivatives
Descripción del Articulo
JRBL acknowledges the support from the Peruvian funding agencies OGI-VRI-UNI ( Oficina de Gestión de Investigación-Vicerrectorado de Investigación U.N.I. ) and CONCYTEC-Master scholarship grant N° 167-2015-FONDECYT-UNI.
| Autores: | , , , , |
|---|---|
| Formato: | artículo |
| Fecha de Publicación: | 2021 |
| Institución: | Consejo Nacional de Ciencia Tecnología e Innovación |
| Repositorio: | CONCYTEC-Institucional |
| Lenguaje: | inglés |
| OAI Identifier: | oai:repositorio.concytec.gob.pe:20.500.12390/3004 |
| Enlace del recurso: | https://hdl.handle.net/20.500.12390/3004 https://doi.org/10.1016/j.ijms.2021.116720 |
| Nivel de acceso: | acceso abierto |
| Materia: | Proton affinity B3LYP Basicity Extended kinetic method Methylated-uracil https://purl.org/pe-repo/ocde/ford#2.09.03 |
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4689 |
| dc.title.none.fl_str_mv |
Gas phase proton affinity and basicity of methylated uracil-derivatives |
| title |
Gas phase proton affinity and basicity of methylated uracil-derivatives |
| spellingShingle |
Gas phase proton affinity and basicity of methylated uracil-derivatives Dávalos-Prado J.Z. Proton affinity B3LYP Basicity Extended kinetic method Methylated-uracil https://purl.org/pe-repo/ocde/ford#2.09.03 |
| title_short |
Gas phase proton affinity and basicity of methylated uracil-derivatives |
| title_full |
Gas phase proton affinity and basicity of methylated uracil-derivatives |
| title_fullStr |
Gas phase proton affinity and basicity of methylated uracil-derivatives |
| title_full_unstemmed |
Gas phase proton affinity and basicity of methylated uracil-derivatives |
| title_sort |
Gas phase proton affinity and basicity of methylated uracil-derivatives |
| author |
Dávalos-Prado J.Z. |
| author_facet |
Dávalos-Prado J.Z. Megias-Perez R. Ros F. Ruiz R. Barrios-Llacuachaqui J.R. |
| author_role |
author |
| author2 |
Megias-Perez R. Ros F. Ruiz R. Barrios-Llacuachaqui J.R. |
| author2_role |
author author author author |
| dc.contributor.author.fl_str_mv |
Dávalos-Prado J.Z. Megias-Perez R. Ros F. Ruiz R. Barrios-Llacuachaqui J.R. |
| dc.subject.none.fl_str_mv |
Proton affinity |
| topic |
Proton affinity B3LYP Basicity Extended kinetic method Methylated-uracil https://purl.org/pe-repo/ocde/ford#2.09.03 |
| dc.subject.es_PE.fl_str_mv |
B3LYP Basicity Extended kinetic method Methylated-uracil |
| dc.subject.ocde.none.fl_str_mv |
https://purl.org/pe-repo/ocde/ford#2.09.03 |
| description |
JRBL acknowledges the support from the Peruvian funding agencies OGI-VRI-UNI ( Oficina de Gestión de Investigación-Vicerrectorado de Investigación U.N.I. ) and CONCYTEC-Master scholarship grant N° 167-2015-FONDECYT-UNI. |
| publishDate |
2021 |
| 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 |
2021 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article |
| format |
article |
| dc.identifier.uri.none.fl_str_mv |
https://hdl.handle.net/20.500.12390/3004 |
| dc.identifier.doi.none.fl_str_mv |
https://doi.org/10.1016/j.ijms.2021.116720 |
| dc.identifier.scopus.none.fl_str_mv |
2-s2.0-85116674016 |
| url |
https://hdl.handle.net/20.500.12390/3004 https://doi.org/10.1016/j.ijms.2021.116720 |
| identifier_str_mv |
2-s2.0-85116674016 |
| dc.language.iso.none.fl_str_mv |
eng |
| language |
eng |
| dc.relation.ispartof.none.fl_str_mv |
International Journal of Mass Spectrometry |
| 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 |
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Consejo Nacional de Ciencia Tecnología e Innovación |
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CONCYTEC |
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CONCYTEC |
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CONCYTEC-Institucional |
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CONCYTEC-Institucional |
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Repositorio Institucional CONCYTEC |
| repository.mail.fl_str_mv |
repositorio@concytec.gob.pe |
| _version_ |
1839175774529126400 |
| spelling |
Publicationrp06391600rp08579600rp08580600rp08578600rp08577600Dávalos-Prado J.Z.Megias-Perez R.Ros F.Ruiz R.Barrios-Llacuachaqui J.R.2024-05-30T23:13:38Z2024-05-30T23:13:38Z2021https://hdl.handle.net/20.500.12390/3004https://doi.org/10.1016/j.ijms.2021.1167202-s2.0-85116674016JRBL acknowledges the support from the Peruvian funding agencies OGI-VRI-UNI ( Oficina de Gestión de Investigación-Vicerrectorado de Investigación U.N.I. ) and CONCYTEC-Master scholarship grant N° 167-2015-FONDECYT-UNI.The gas phase proton affinity (PA) and basicity (GB) of methylated uracil derivatives have been evaluated experimentally by the Extended Kinetic Method (EKM) using ESI-TQ mass spectrometry. The experimental PA values, in kJ·mol-1, for 1,5-dimethyluracil (890.0 ± 8.4), 5,6-dimethyluracil (896.4 ± 8.4) and 5,6-dihydro-6-methyluracil (856.0 ± 8.4) were in the same order as those determined theoretically by calculations performed at the B3LYP/6–311++G(3df,2p) level of theory. From the results, it can be concluded that most stable protonated tautomers correspond to the enol structures. Furthermore, it should be noted that the methylation of uracil and 5,6-dihydrouracil has little effect on the proton affinity and basicity of their corresponding methylated derivatives.Consejo Nacional de Ciencia, Tecnología e Innovación Tecnológica - ConcytecengElsevier B.V.International Journal of Mass Spectrometryinfo:eu-repo/semantics/openAccessProton affinityB3LYP-1Basicity-1Extended kinetic method-1Methylated-uracil-1https://purl.org/pe-repo/ocde/ford#2.09.03-1Gas phase proton affinity and basicity of methylated uracil-derivativesinfo: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#20.500.12390/3004oai:repositorio.concytec.gob.pe:20.500.12390/30042024-05-30 15:42:44.453http://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="db255c39-5354-4543-b460-e6a55615c2ce"> <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 methylated uracil-derivatives</Title> <PublishedIn> <Publication> <Title>International Journal of Mass Spectrometry</Title> </Publication> </PublishedIn> <PublicationDate>2021</PublicationDate> <DOI>https://doi.org/10.1016/j.ijms.2021.116720</DOI> <SCP-Number>2-s2.0-85116674016</SCP-Number> <Authors> <Author> <DisplayName>Dávalos-Prado J.Z.</DisplayName> <Person id="rp06391" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Megias-Perez R.</DisplayName> <Person id="rp08579" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Ros F.</DisplayName> <Person id="rp08580" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Ruiz R.</DisplayName> <Person id="rp08578" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Barrios-Llacuachaqui J.R.</DisplayName> <Person id="rp08577" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> </Authors> <Editors> </Editors> <Publishers> <Publisher> <DisplayName>Elsevier B.V.</DisplayName> <OrgUnit /> </Publisher> </Publishers> <Keyword>Proton affinity</Keyword> <Keyword>B3LYP</Keyword> <Keyword>Basicity</Keyword> <Keyword>Extended kinetic method</Keyword> <Keyword>Methylated-uracil</Keyword> <Abstract>The gas phase proton affinity (PA) and basicity (GB) of methylated uracil derivatives have been evaluated experimentally by the Extended Kinetic Method (EKM) using ESI-TQ mass spectrometry. The experimental PA values, in kJ·mol-1, for 1,5-dimethyluracil (890.0 ± 8.4), 5,6-dimethyluracil (896.4 ± 8.4) and 5,6-dihydro-6-methyluracil (856.0 ± 8.4) were in the same order as those determined theoretically by calculations performed at the B3LYP/6–311++G(3df,2p) level of theory. From the results, it can be concluded that most stable protonated tautomers correspond to the enol structures. Furthermore, it should be noted that the methylation of uracil and 5,6-dihydrouracil has little effect on the proton affinity and basicity of their corresponding methylated derivatives.</Abstract> <Access xmlns="http://purl.org/coar/access_right" > </Access> </Publication> -1 |
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13.4481325 |
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).
